Accession:ATH58p15151
Date, Time:31-Oct-2008, 01:56:46
Source file name:flower_pos_LM47_22.TXT_4
Scan number:112
Retention time:5.82
Precursor ion m/z:769.2973
Precursor ion +0:769.2973327
Precursor ion +1:770.289200
Precursor ion +2:771.3040

Raw MS/MS spectrum
m/z int(cps)

72.0794 16
119.0440 9
133.0303 27
147.0418 9
155.1203 17
161.0269 35
163.0402 13
172.1463 20
175.0412 71
177.0542 7
184.1435 8
193.0503 91
194.0566 21
207.0654 191
208.0728 36
250.1056 82
251.1191 14
264.1375 7
278.1327 12
279.1393 6
282.1001 10
321.1677 15
333.1790 6
334.1719 9
335.1852 8
336.1962 19
338.1949 14
352.1728 7
352.2301 16
354.1822 7
364.1783 9
370.2000 10
378.1946 14
379.1773 9
390.2121 11
394.2087 8
514.2515 9
516.2264 9
525.2203 12
526.2504 20
527.2385 12
528.2518 12
529.2510 8
530.2407 15
532.2678 20
533.2639 13
540.2249 8
541.2336 9
542.2449 43
543.2473 32
544.2630 137
545.2625 51
546.2517 13
547.2220 6
558.2485 63
559.2440 38
560.2474 26
561.2599 7
562.2220 11
563.2208 7
564.2177 9
570.2293 7
576.2543 77
577.2399 32
578.2369 27
579.2493 10
580.2296 9
600.1812 7
706.2609 9
718.3046 7
719.2781 6
720.2753 6
724.3214 14
725.2854 10
726.2980 6
732.2576 6
734.2954 72
735.2991 65
736.2997 77
737.2908 35
738.2944 18
750.2924 51
751.2990 49
752.2962 29
753.2877 18
754.2763 12
760.7842 11
761.2489 14
761.7680 9
767.7535 8
768.2934 191
768.7523 10
769.2973 167
769.7383 13
770.2916 97
770.5358 8
770.7397 14
771.2526 64
771.7590 19
772.2650 47
772.7340 20
773.2715 20
792.2196 15
793.2258 7
794.2050 8
805.2264 6
806.2209 12
808.2102 11
809.2070 6

Processed MS/MS spectrum
m/z int(cps)
193.0503 91
207.0654 191
250.1056 82
544.2630 137
576.2543 77
734.2954 72
736.2997 77
768.2934 191


Raw MS/MS spectrum (Spectrum data)
m/z int(cps)
809.2070(3),808.2102(5),806.2209(6),805.2264(3),794.2050(4),793.2258(3),792.2196(7),773.2715(10),772.7340(10),772.2650(24),771.7590(9),771.2526(33),770.7397(7),770.5358(4),770.2916(50),769.7383(6),769.2973(87),768.7523(5),768.2934(100),767.7535(4),761.7680(4),761.2489(7),760.7842(5),754.2763(6),753.2877(9),752.2962(15),751.2990(25),750.2924(26),738.2944(9),737.2908(18),736.2997(40),735.2991(34),734.2954(37),732.2576(3),726.2980(3),725.2854(5),724.3214(7),720.2753(3),719.2781(3),718.3046(3),706.2609(4),600.1812(3),580.2296(4),579.2493(5),578.2369(14),577.2399(16),576.2543(40),570.2293(3),564.2177(4),563.2208(3),562.2220(5),561.2599(3),560.2474(13),559.2440(19),558.2485(32),547.2220(3),546.2517(6),545.2625(26),544.2630(71),543.2473(16),542.2449(22),541.2336(4),540.2249(4),533.2639(6),532.2678(10),530.2407(7),529.2510(4),528.2518(6),527.2385(6),526.2504(10),525.2203(6),516.2264(4),514.2515(4),394.2087(4),390.2121(5),379.1773(4),378.1946(7),370.2000(5),364.1783(4),354.1822(3),352.2301(8),352.1728(3),338.1949(7),336.1962(9),335.1852(4),334.1719(4),333.1790(3),321.1677(7),282.1001(5),279.1393(3),278.1327(6),264.1375(3),251.1191(7),250.1056(42),208.0728(18),207.0654(100),194.0566(10),193.0503(47),184.1435(4),177.0542(3),175.0412(37),172.1463(10),163.0402(6),161.0269(18),155.1203(8),147.0418(4),133.0303(14),119.0440(4),72.0794(8), (0),
KNApSAcK Search for Precursor: Delta(threshold)= 0.01 Da
prec: 769.2973, Calced for protonated molecule [M+H]+
KNApSAcK candidate(s)
C42H44N2O12, MW=768.2894 MW incl. adduct=769.2972, delta=0:
C36H34N2O7+C6H10O5;
C39H48N2O12S, MW=768.2927 MW incl. adduct=769.3006, delta=0.0033:
Rifamycin Q; C39H48N2O12S; C38H46N2O11S+CH2O;
C36H48O18, MW=768.284 MW incl. adduct=769.2918, delta=-0.0054:
C30H38O13+C6H10O5;

Molecular formula search for Precursor: Delta(threshold)= 0.01 Da, with CHON
prec: 769.2973, Calced for protonated molecule [M+H]+
exactmass2/768.txt 1.00782
Hit 49 formula
# 1:C42H44N2O12 MW:768.2894 Ion:769.2972 Delta:+0.0000
# 2:C41H38N9O7 MW:768.2894 Ion:769.2972 Delta:+0.0000
# 3:C28H46N7O18 MW:768.2899 Ion:769.2977 Delta:+0.0004
# 4:C29H52O23 MW:768.2899 Ion:769.2977 Delta:+0.0004
# 5:C55H36N4O1 MW:768.2889 Ion:769.2967 Delta:+0.0005
# 6:C57H38N1O2 MW:768.2902 Ion:769.2980 Delta:+0.0007
# 7:C27H50N3O22 MW:768.2885 Ion:769.2963 Delta:+0.0008
# 8:C43H40N6O8 MW:768.2907 Ion:769.2985 Delta:+0.0012
# 9:C40H42N5O11 MW:768.2880 Ion:769.2958 Delta:+0.0013
#10:C30H48N4O19 MW:768.2912 Ion:769.2990 Delta:+0.0017

Molecular Formula and KNApSAcK Search for fragments: Delta(threshold)= 0.01 Da, with CHON
Target: m/z 193.0503
Hit 5 formula
# 1:C10H9O4 MW:193.0500 Obsd:193.0503 Delta:-0.0002
# 2:C8H7N3O3 MW:193.0487 Obsd:193.0503 Delta:-0.0015
# 3:C13H7N1O1 MW:193.0527 Obsd:193.0503 Delta:+0.0023
# 4:C6H11N1O6 MW:193.0586 Obsd:193.0503 Delta:+0.0083
# 5:C7H7N5O2 MW:193.0599 Obsd:193.0503 Delta:+0.0096
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C10H8O4, MW=192.0422 MW incl. adduct=193.05, delta=-0.0002:
1,3,6,8-Tetrahydroxynaphthalene;T4HN, 6,8-Dihydroxy-3-methylisocoumarin, Scopoletin, Acamelin; C10H8O4; C10H8O3+O; C10H8O5-O; C9H6O3+CH2O; C10H10O5-H2O;
C7H12O4S, MW=192.0456 MW incl. adduct=193.0534, delta=0.0031:
C7H12O3S+O; C7H12O5S-O; C6H10O3S+CH2O;
C5H8N2O6, MW=192.0382 MW incl. adduct=193.046, delta=-0.0042:
C5H8N2O5+O;
C4H8N4O5, MW=192.0494 MW incl. adduct=193.0572, delta=0.0069:
C4H8N4O4+O;

Target: m/z 207.0654
Hit 9 formula
# 1:C11H11O4 MW:207.0657 Obsd:207.0654 Delta:+0.0002
# 2:C9H9N3O3 MW:207.0643 Obsd:207.0654 Delta:-0.0011
# 3:C12H7N4 MW:207.0670 Obsd:207.0654 Delta:+0.0015
# 4:C7H7N6O2 MW:207.0630 Obsd:207.0654 Delta:-0.0024
# 5:C14H9N1O1 MW:207.0684 Obsd:207.0654 Delta:+0.0029
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C11H10O4, MW=206.0579 MW incl. adduct=207.0657, delta=0.0003:
Lathodoratin, Scoparone, 6-Hydroxymethylherniarin, Murrayacarpin A; C11H10O4; C11H10O5-O; C10H8O3+CH2O; C11H12O5-H2O;
C6H10N2O6, MW=206.0538 MW incl. adduct=207.0617, delta=-0.0036:
C6H10N2O5+O; C5H8N2O5+CH2O;
C8H14O4S, MW=206.0612 MW incl. adduct=207.069, delta=0.0036:
C8H14O3S+O; C8H14O5S-O; C7H12O3S+CH2O;
C10H10N2OS, MW=206.0513 MW incl. adduct=207.0592, delta=-0.0061:
3-Indolylmethylthiohydroximate; C10H10N2OS;
C5H10N4O5, MW=206.0651 MW incl. adduct=207.0729, delta=0.0075:
C4H8N4O4+CH2O;

Target: m/z 250.1056
Hit 12 formula
# 1:C10H18O7 MW:250.1052 Obsd:250.1056 Delta:-0.0004
# 2:C9H12N7O2 MW:250.1052 Obsd:250.1056 Delta:-0.0004
# 3:C11H14N4O3 MW:250.1065 Obsd:250.1056 Delta:+0.0009
# 4:C8H16N3O6 MW:250.1039 Obsd:250.1056 Delta:-0.0016
# 5:C13H16N1O4 MW:250.1079 Obsd:250.1056 Delta:+0.0022
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C13H15NO4, MW=249.1001 MW incl. adduct=250.1079, delta=0.0023:
C13H15NO5-O;

Target: m/z 544.2630
Hit 27 formula
# 1:C25H40N2O11 MW:544.2632 Obsd:544.2630 Delta:+0.0001
# 2:C38H32N4 MW:544.2626 Obsd:544.2630 Delta:-0.0004
# 3:C40H34N1O1 MW:544.2640 Obsd:544.2630 Delta:+0.0009
# 4:C23H38N5O10 MW:544.2618 Obsd:544.2630 Delta:-0.0012
# 5:C26H36N6O7 MW:544.2645 Obsd:544.2630 Delta:+0.0014
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C28H37N3O8, MW=543.258 MW incl. adduct=544.2658, delta=0.0028:
C22H27N3O3+C6H10O5;
C26H42NO9P, MW=543.2597 MW incl. adduct=544.2675, delta=0.0045:
C25H40NO8P+CH2O;

Target: m/z 576.2543
Hit 33 formula
# 1:C26H36N6O9 MW:576.2543 Obsd:576.2543 Delta:+0.0000
# 2:C40H34N1O3 MW:576.2538 Obsd:576.2543 Delta:-0.0004
# 3:C25H40N2O13 MW:576.2530 Obsd:576.2543 Delta:-0.0012
# 4:C28H38N3O10 MW:576.2557 Obsd:576.2543 Delta:+0.0014
# 5:C38H32N4O2 MW:576.2525 Obsd:576.2543 Delta:-0.0017
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C23H37N5O12, MW=575.2438 MW incl. adduct=576.2516, delta=-0.0026:
C22H35N5O11+CH2O;
C22H37N7O11, MW=575.2551 MW incl. adduct=576.2629, delta=0.0086:
Foroxymithine; C22H37N7O11;
C29H37NO11, MW=575.2366 MW incl. adduct=576.2444, delta=-0.0098:
Ejap 14;[3R-(3alpha,4alpha,5beta,5aalpha,6alpha,9alpha,9aalpha,10R*)]-4,6,10-tris(Acetyloxy)-5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester 3-pyridinecarboxylic acid; C29H37NO11; C29H37NO12-O;

Target: m/z 734.2954
Hit 44 formula
# 1:C41H42N4O9 MW:734.2951 Obsd:734.2954 Delta:-0.0002
# 2:C28H50N2O20 MW:734.2956 Obsd:734.2954 Delta:+0.0002
# 3:C26H48N5O19 MW:734.2943 Obsd:734.2954 Delta:-0.0010
# 4:C42H38N8O5 MW:734.2965 Obsd:734.2954 Delta:+0.0011
# 5:C43H44N1O10 MW:734.2965 Obsd:734.2954 Delta:+0.0011
No hit to KNApSAcK data: Calced for protonated molecule [M+H]+, Delta= 0.01 Da

Target: m/z 736.2997
Hit 45 formula
# 1:C42H44N2O10 MW:736.2995 Obsd:736.2997 Delta:-0.0002
# 2:C41H38N9O5 MW:736.2995 Obsd:736.2997 Delta:-0.0002
# 3:C28H46N7O16 MW:736.3001 Obsd:736.2997 Delta:+0.0004
# 4:C29H52O21 MW:736.3001 Obsd:736.2997 Delta:+0.0004
# 5:C57H38N1 MW:736.3004 Obsd:736.2997 Delta:+0.0006
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C39H45NO13, MW=735.289 MW incl. adduct=736.2969, delta=-0.0027:
C33H35NO8+C6H10O5; C39H47NO14-H2O;

Target: m/z 768.2934
Hit 51 formula
# 1:C46H38N7O5 MW:768.2934 Obsd:768.2934 Delta:+0.0000
# 2:C47H44O10 MW:768.2934 Obsd:768.2934 Delta:+0.0000
# 3:C33H46N5O16 MW:768.2939 Obsd:768.2934 Delta:+0.0004
# 4:C32H50N1O20 MW:768.2926 Obsd:768.2934 Delta:-0.0008
# 5:C31H44N8O15 MW:768.2926 Obsd:768.2934 Delta:-0.0008
No hit to KNApSAcK data: Calced for protonated molecule [M+H]+, Delta= 0.01 Da


Molecular Formula and KNApSAcK Search for neutral losses: Delta= 0.01 Da, with CHON
Target: 769.2973 <=> 768.2934, Netral loss 1.0038
Hit 2 formula
# 1: MW:0.0000 Obsd:1.0038 Delta:-1.0038
# 2:H1 MW:1.0078 Obsd:1.0038 Delta:+0.0040
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 769.2973 <=> 736.2997, Netral loss 32.9975
Hit 1 formula
# 1:H1O2 MW:32.9976 Obsd:32.9975 Delta:+0.0000
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 769.2973 <=> 734.2954, Netral loss 35.0018
No hit to Molecular formula
Target: 769.2973 <=> 576.2543, Netral loss 193.043
Hit 5 formula
# 1:C9H7N1O4 MW:193.0375 Obsd:193.0430 Delta:-0.0055
# 2:C8H7N3O3 MW:193.0487 Obsd:193.0430 Delta:+0.0056
# 3:C10H9O4 MW:193.0500 Obsd:193.0430 Delta:+0.0070
# 4:C6H9O7 MW:193.0348 Obsd:193.0430 Delta:-0.0082
# 5:C13H7N1O1 MW:193.0527 Obsd:193.0430 Delta:+0.0096
KNApSAcK candidate(s): Delta= 0.01 Da
C6H11NO4S, MW=193.0408, delta=-0.0021:
C6H11NO3S+O;
C9H7NO4, MW=193.0375, delta=-0.0054:
C9H9NO5-H2O;
C6H12NO4P, MW=193.0503, delta=0.0073:
C6H12NO5P-O;

Target: 769.2973 <=> 544.2630, Netral loss 225.0342
Hit 5 formula
# 1:C8H7N3O5 MW:225.0385 Obsd:225.0342 Delta:+0.0043
# 2:C10H9O6 MW:225.0399 Obsd:225.0342 Delta:+0.0056
# 3:C9H7N1O6 MW:225.0273 Obsd:225.0342 Delta:-0.0069
# 4:C13H7N1O3 MW:225.0425 Obsd:225.0342 Delta:+0.0082
# 5:C6H9O9 MW:225.0246 Obsd:225.0342 Delta:-0.0096
KNApSAcK candidate(s): Delta= 0.01 Da
C6H12NO6P, MW=225.0402, delta=0.006:
C6H12NO5P+O;
C13H7NO3, MW=225.0425, delta=0.0083:
C13H9NO4-H2O;

Target: 769.2973 <=> 250.1056, Netral loss 519.1917
Hit 29 formula
# 1:C32H27N2O5 MW:519.1919 Obsd:519.1917 Delta:+0.0002
# 2:C17H33N3O15 MW:519.1911 Obsd:519.1917 Delta:-0.0005
# 3:C18H29N7O11 MW:519.1925 Obsd:519.1917 Delta:+0.0008
# 4:C19H35O16 MW:519.1925 Obsd:519.1917 Delta:+0.0008
# 5:C30H25N5O4 MW:519.1906 Obsd:519.1917 Delta:-0.0010
KNApSAcK candidate(s): Delta= 0.01 Da
C22H33NO13, MW=519.1951, delta=0.0034:
C16H23NO8+C6H10O5;
C23H29N5O9, MW=519.1965, delta=0.0048:
C23H29N5O10-O;
C20H33N5O9S, MW=519.1998, delta=0.0081:
C19H31N5O8S+CH2O;
C28H29N3O7, MW=519.2005, delta=0.0088:
C28H31N3O8-H2O;

Target: 769.2973 <=> 207.0654, Netral loss 562.2319
Hit 33 formula
# 1:C17H36N7O14 MW:562.2320 Obsd:562.2319 Delta:+0.0000
# 2:C31H34N2O8 MW:562.2315 Obsd:562.2319 Delta:-0.0004
# 3:C32H30N6O4 MW:562.2328 Obsd:562.2319 Delta:+0.0009
# 4:C19H38N4O15 MW:562.2333 Obsd:562.2319 Delta:+0.0013
# 5:C29H32N5O7 MW:562.2301 Obsd:562.2319 Delta:-0.0018
KNApSAcK candidate(s): Delta= 0.01 Da
C31H34N2O8, MW=562.2315, delta=-0.0003:
C31H34N2O7+O;
C36H34O6, MW=562.2355, delta=0.0036:
3,3'-Dihydroxy-5-methoxy-2,5',6-tris(4-hydroxybenzyl)bibenzyl; C36H34O6;
C25H38O14, MW=562.2261, delta=-0.0057:
Suspensolide A; C25H38O14;
C29H38O11, MW=562.2414, delta=0.0095:
Eriocarpin, (2'S,3'R,4'S,7'R,8R)-7'-Deoxo-2'-deoxy-2',3'-epoxy-4',8-dihydroxy-7'-[(1R)-1-hydroxyethyl]verrucarin A;Baccharin B4;Baccharinoid B 4;Baccharinol;Baccharinol B4, (2'S,3'R,4'S,7'R,9R,10S)-7'-Deoxo-2'-deoxy-2',3':9,10-diepoxy-9,10-dihydro-4'-hydro

Target: 769.2973 <=> 193.0503, Netral loss 576.247
Hit 32 formula
# 1:C32H36N2O8 MW:576.2471 Obsd:576.2470 Delta:+0.0001
# 2:C18H38N7O14 MW:576.2476 Obsd:576.2470 Delta:+0.0006
# 3:C30H34N5O7 MW:576.2458 Obsd:576.2470 Delta:-0.0011
# 4:C33H32N6O4 MW:576.2485 Obsd:576.2470 Delta:+0.0015
# 5:C44H32O1 MW:576.2453 Obsd:576.2470 Delta:-0.0016
KNApSAcK candidate(s): Delta= 0.01 Da
C32H36N2O8, MW=576.2471, delta=0.0001:
C31H34N2O7+CH2O;
C26H40O14, MW=576.2418, delta=-0.0051:
6'-O-Apiosylebuloside; C26H40O14;

Target: 768.2934 <=> 736.2997, Netral loss 31.9936
Hit 1 formula
# 1:O2 MW:31.9898 Obsd:31.9936 Delta:-0.0038
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 768.2934 <=> 734.2954, Netral loss 33.998
Hit 1 formula
# 1:H2O2 MW:34.0054 Obsd:33.9980 Delta:+0.0074
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 768.2934 <=> 576.2543, Netral loss 192.0391
Hit 4 formula
# 1:C8H6N3O3 MW:192.0409 Obsd:192.0391 Delta:+0.0018
# 2:C10H8O4 MW:192.0422 Obsd:192.0391 Delta:+0.0031
# 3:C13H6N1O1 MW:192.0449 Obsd:192.0391 Delta:+0.0058
# 4:C9H6N1O4 MW:192.0296 Obsd:192.0391 Delta:-0.0095
KNApSAcK candidate(s): Delta= 0.01 Da
C5H8N2O6, MW=192.0382, delta=-0.0008:
C5H8N2O5+O;
C10H8O4, MW=192.0422, delta=0.0031:
1,3,6,8-Tetrahydroxynaphthalene;T4HN, 6,8-Dihydroxy-3-methylisocoumarin, Scopoletin, Acamelin; C10H8O4; C10H8O3+O; C10H8O5-O; C9H6O3+CH2O; C10H10O5-H2O;
C7H12O4S, MW=192.0456, delta=0.0065:
C7H12O3S+O; C7H12O5S-O; C6H10O3S+CH2O;

Target: 768.2934 <=> 544.2630, Netral loss 224.0304
Hit 3 formula
# 1:C8H6N3O5 MW:224.0307 Obsd:224.0304 Delta:+0.0003
# 2:C10H8O6 MW:224.0320 Obsd:224.0304 Delta:+0.0016
# 3:C13H6N1O3 MW:224.0347 Obsd:224.0304 Delta:+0.0043
KNApSAcK candidate(s): Delta= 0.01 Da
C6H12N2O3S2, MW=224.0289, delta=-0.0014:
C6H12N2O4S2-O;
C10H8O6, MW=224.032, delta=0.0016:
C10H8O5+O; C9H6O5+CH2O;
C7H12O6S, MW=224.0354, delta=0.005:
C7H12O5S+O;

Target: 768.2934 <=> 250.1056, Netral loss 518.1878
Hit 32 formula
# 1:C37H26O3 MW:518.1881 Obsd:518.1878 Delta:+0.0002
# 2:C22H32N1O13 MW:518.1873 Obsd:518.1878 Delta:-0.0004
# 3:C21H26N8O8 MW:518.1873 Obsd:518.1878 Delta:-0.0004
# 4:C23H28N5O9 MW:518.1887 Obsd:518.1878 Delta:+0.0009
# 5:C35H24N3O2 MW:518.1868 Obsd:518.1878 Delta:-0.0010
KNApSAcK candidate(s): Delta= 0.01 Da
C30H30O8, MW=518.194, delta=0.0062:
Gossypol; C30H30O8; C30H30O7+O; C30H32O9-H2O;
C26H30O11, MW=518.1788, delta=-0.0089:
Phellamurin, Simplexoside, Phellodendroside, Phellodensin E;5,7,4'-Trihydroxy-8-C-(3-hydroxymethyl-2-butenyl)flavanone 7-glucoside, Phellochinin A;3,5,7,4'-Tetrahydroxy-3'-prenylflavanone 7-glucoside; C26H30O11; C26H30O10+O; C26H30O12-O; C20H20O6+C6H10O5;

Target: 768.2934 <=> 207.0654, Netral loss 561.228
Hit 32 formula
# 1:C22H35N5O12 MW:561.2282 Obsd:561.2280 Delta:+0.0002
# 2:C36H33O6 MW:561.2277 Obsd:561.2280 Delta:-0.0002
# 3:C35H27N7O1 MW:561.2277 Obsd:561.2280 Delta:-0.0002
# 4:C37H29N4O2 MW:561.2290 Obsd:561.2280 Delta:+0.0010
# 5:C21H39N1O16 MW:561.2268 Obsd:561.2280 Delta:-0.0011
KNApSAcK candidate(s): Delta= 0.01 Da
C22H35N5O12, MW=561.2282, delta=0.0002:
C22H35N5O11+O;
C27H35N3O10, MW=561.2322, delta=0.0042:
C21H25N3O5+C6H10O5;
C28H35NO11, MW=561.221, delta=-0.0069:
C22H25NO6+C6H10O5;
C32H35NO8, MW=561.2362, delta=0.0082:
C32H37NO9-H2O;

Target: 768.2934 <=> 193.0503, Netral loss 575.2431
Hit 32 formula
# 1:C36H29N7O1 MW:575.2433 Obsd:575.2431 Delta:+0.0001
# 2:C37H35O6 MW:575.2433 Obsd:575.2431 Delta:+0.0001
# 3:C22H41N1O16 MW:575.2425 Obsd:575.2431 Delta:-0.0006
# 4:C21H35N8O11 MW:575.2425 Obsd:575.2431 Delta:-0.0006
# 5:C23H37N5O12 MW:575.2438 Obsd:575.2431 Delta:+0.0006
KNApSAcK candidate(s): Delta= 0.01 Da
C23H37N5O12, MW=575.2438, delta=0.0007:
C22H35N5O11+CH2O;
C29H37NO11, MW=575.2366, delta=-0.0064:
Ejap 14;[3R-(3alpha,4alpha,5beta,5aalpha,6alpha,9alpha,9aalpha,10R*)]-4,6,10-tris(Acetyloxy)-5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester 3-pyridinecarboxylic acid; C29H37NO11; C29H37NO12-O;

Target: 736.2997 <=> 734.2954, Netral loss 2.0043
No hit to Molecular formula
Target: 736.2997 <=> 576.2543, Netral loss 160.0454
Hit 6 formula
# 1:C5H8N2O4 MW:160.0484 Obsd:160.0454 Delta:+0.0029
# 2:C9H6N1O2 MW:160.0398 Obsd:160.0454 Delta:-0.0055
# 3:C8H6N3O1 MW:160.0510 Obsd:160.0454 Delta:+0.0055
# 4:C10H8O2 MW:160.0524 Obsd:160.0454 Delta:+0.0070
# 5:C6H8O5 MW:160.0371 Obsd:160.0454 Delta:-0.0082
KNApSAcK candidate(s): Delta= 0.01 Da
C5H8N2O4, MW=160.0484, delta=0.003:
Tricholomic acid; C5H8N2O4; C5H8N2O5-O;
C10H8O2, MW=160.0524, delta=0.007:
1,8-Dihydroxynaphthalene, Viburtinal; C10H8O2; C10H8O3-O; C10H10O3-H2O;
C6H8O5, MW=160.0371, delta=-0.0082:
alpha-Ketoadipic acid;alpha-Ketoadipate;2-Oxoadipic acid; C6H8O5; C6H8O4+O; C6H8O6-O; C6H10O6-H2O;

Target: 736.2997 <=> 544.2630, Netral loss 192.0367
Hit 5 formula
# 1:C8H6N3O3 MW:192.0409 Obsd:192.0367 Delta:+0.0041
# 2:C10H8O4 MW:192.0422 Obsd:192.0367 Delta:+0.0055
# 3:C9H6N1O4 MW:192.0296 Obsd:192.0367 Delta:-0.0071
# 4:C13H6N1O1 MW:192.0449 Obsd:192.0367 Delta:+0.0082
# 5:C6H8O7 MW:192.0270 Obsd:192.0367 Delta:-0.0097
KNApSAcK candidate(s): Delta= 0.01 Da
C5H8N2O6, MW=192.0382, delta=0.0015:
C5H8N2O5+O;
C10H8O4, MW=192.0422, delta=0.0055:
1,3,6,8-Tetrahydroxynaphthalene;T4HN, 6,8-Dihydroxy-3-methylisocoumarin, Scopoletin, Acamelin; C10H8O4; C10H8O3+O; C10H8O5-O; C9H6O3+CH2O; C10H10O5-H2O;
C7H12O2S2, MW=192.0278, delta=-0.0088:
C6H10OS2+CH2O;
C7H12O4S, MW=192.0456, delta=0.0089:
C7H12O3S+O; C7H12O5S-O; C6H10O3S+CH2O;
C6H8O7, MW=192.027, delta=-0.0096:
Isocitric acid, Citric acid; C6H8O7; C6H8O6+O;

Target: 736.2997 <=> 250.1056, Netral loss 486.1941
Hit 26 formula
# 1:C32H26N2O3 MW:486.1943 Obsd:486.1941 Delta:+0.0002
# 2:C17H32N3O13 MW:486.1935 Obsd:486.1941 Delta:-0.0006
# 3:C18H28N7O9 MW:486.1948 Obsd:486.1941 Delta:+0.0006
# 4:C19H34O14 MW:486.1948 Obsd:486.1941 Delta:+0.0006
# 5:C30H24N5O2 MW:486.1930 Obsd:486.1941 Delta:-0.0011
KNApSAcK candidate(s): Delta= 0.01 Da
C23H34O9S, MW=486.1923, delta=-0.0017:
C23H34O8S+O;
C20H30N4O10, MW=486.1961, delta=0.002:
C14H20N4O5+C6H10O5;
C26H30O9, MW=486.1889, delta=-0.0051:
Rutaevin, 2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside, Astellolide B; C26H30O9; C26H30O8+O; C26H30O10-O; C25H28O8+CH2O; C20H20O4+C6H10O5; C26H32O10-H2O;
C25H30N2O8, MW=486.2002, delta=0.0061:
C19H20N2O3+C6H10O5;

Target: 736.2997 <=> 207.0654, Netral loss 529.2343
Hit 29 formula
# 1:C17H35N7O12 MW:529.2343 Obsd:529.2343 Delta:+0.0000
# 2:C18H41O17 MW:529.2343 Obsd:529.2343 Delta:+0.0000
# 3:C31H33N2O6 MW:529.2338 Obsd:529.2343 Delta:-0.0004
# 4:C32H29N6O2 MW:529.2351 Obsd:529.2343 Delta:+0.0008
# 5:C19H37N4O13 MW:529.2357 Obsd:529.2343 Delta:+0.0013
KNApSAcK candidate(s): Delta= 0.01 Da
C22H35N5O10, MW=529.2383, delta=0.004:
C22H35N5O11-O; C16H25N5O5+C6H10O5;
C23H39N5O5S2, MW=529.2392, delta=0.0049:
Malformin A1; C23H39N5O5S2;
C25H40NO9P, MW=529.244, delta=0.0097:
Leustroducsin H; C25H40NO9P; C25H40NO8P+O;

Target: 736.2997 <=> 193.0503, Netral loss 543.2494
Hit 28 formula
# 1:C32H35N2O6 MW:543.2495 Obsd:543.2494 Delta:+0.0000
# 2:C18H37N7O12 MW:543.2500 Obsd:543.2494 Delta:+0.0005
# 3:C19H43O17 MW:543.2500 Obsd:543.2494 Delta:+0.0005
# 4:C30H33N5O5 MW:543.2481 Obsd:543.2494 Delta:-0.0013
# 5:C33H31N6O2 MW:543.2508 Obsd:543.2494 Delta:+0.0013
KNApSAcK candidate(s): Delta= 0.01 Da
C28H37N3O8, MW=543.258, delta=0.0086:
C22H27N3O3+C6H10O5;

Target: 734.2954 <=> 576.2543, Netral loss 158.0411
Hit 4 formula
# 1:C6H8N1O4 MW:158.0453 Obsd:158.0411 Delta:+0.0041
# 2:C10H6O2 MW:158.0367 Obsd:158.0411 Delta:-0.0044
# 3:C9H6N2O1 MW:158.0480 Obsd:158.0411 Delta:+0.0069
# 4:C5H6N2O4 MW:158.0327 Obsd:158.0411 Delta:-0.0083
KNApSAcK candidate(s): Delta= 0.01 Da
C7H10O2S, MW=158.0401, delta=-0.0009:
C7H12O3S-H2O;
C4H6N4O3, MW=158.0439, delta=0.0028:
Allantoin; C4H6N4O3; C4H8N4O4-H2O;
C10H6O2, MW=158.0367, delta=-0.0043:
C10H6O3-O; C10H8O3-H2O;
C5H6N2O4, MW=158.0327, delta=-0.0083:
Ibotenic acid, Dihydroorotate; C5H6N2O4; C5H8N2O5-H2O;

Target: 734.2954 <=> 544.2630, Netral loss 190.0323
Hit 4 formula
# 1:C6H8N1O6 MW:190.0351 Obsd:190.0323 Delta:+0.0028
# 2:C9H6N2O3 MW:190.0378 Obsd:190.0323 Delta:+0.0055
# 3:C10H6O4 MW:190.0266 Obsd:190.0323 Delta:-0.0056
# 4:C14H6O1 MW:190.0418 Obsd:190.0323 Delta:+0.0095
KNApSAcK candidate(s): Delta= 0.01 Da
C7H10O4S, MW=190.0299, delta=-0.0023:
C7H12O5S-H2O;
C10H6O4, MW=190.0266, delta=-0.0056:
Ayapin, Naphthazarin, Cerberinic acid, 6-Formylumbelliferone; C10H6O4; C10H6O3+O; C10H8O5-H2O;

Target: 734.2954 <=> 250.1056, Netral loss 484.1898
Hit 26 formula
# 1:C31H24N4O2 MW:484.1899 Obsd:484.1898 Delta:+0.0001
# 2:C18H32N2O13 MW:484.1904 Obsd:484.1898 Delta:+0.0006
# 3:C16H30N5O12 MW:484.1890 Obsd:484.1898 Delta:-0.0007
# 4:C30H28O6 MW:484.1885 Obsd:484.1898 Delta:-0.0013
# 5:C29H22N7O1 MW:484.1885 Obsd:484.1898 Delta:-0.0013
KNApSAcK candidate(s): Delta= 0.01 Da
C30H28O6, MW=484.1885, delta=-0.0012:
Angoluvarin, Diuvaretin, (+)-Tephrorin B;Tephrorin B, Marchantin J, Bisparasin; C30H28O6; C30H28O7-O; C29H26O5+CH2O; C30H30O7-H2O;
C22H32N2O8S, MW=484.1879, delta=-0.0018:
C22H32N2O9S-O;
C23H32O11, MW=484.1944, delta=0.0046:
C23H32O10+O; C17H22O6+C6H10O5;
C25H28N2O8, MW=484.1845, delta=-0.0052:
Antibiotic UK 3A;UK 3A; C25H28N2O8; C19H18N2O3+C6H10O5;

Target: 734.2954 <=> 207.0654, Netral loss 527.23
Hit 30 formula
# 1:C17H39N2O16 MW:527.2299 Obsd:527.2300 Delta:+0.0000
# 2:C30H31N4O5 MW:527.2294 Obsd:527.2300 Delta:-0.0005
# 3:C31H27N8O1 MW:527.2307 Obsd:527.2300 Delta:+0.0006
# 4:C32H33N1O6 MW:527.2307 Obsd:527.2300 Delta:+0.0006
# 5:C18H35N6O12 MW:527.2312 Obsd:527.2300 Delta:+0.0011
KNApSAcK candidate(s): Delta= 0.01 Da
C24H37N3O8S, MW=527.2301, delta=0.0001:
C24H37N3O9S-O;
C20H37N3O13, MW=527.2326, delta=0.0026:
Destomycin A;Destonate 20;NSC 96877; C20H37N3O13;
C27H33N3O8, MW=527.2267, delta=-0.0032:
C27H33N3O7+O; C21H23N3O3+C6H10O5;
C25H37NO11, MW=527.2366, delta=0.0066:
C19H27NO6+C6H10O5;
C22H33N5O10, MW=527.2227, delta=-0.0072:
C22H33N5O11-O; C16H23N5O5+C6H10O5; C22H35N5O11-H2O;
C21H37NO14, MW=527.2214, delta=-0.0085:
C20H35NO13+CH2O;

Target: 734.2954 <=> 193.0503, Netral loss 541.2451
Hit 31 formula
# 1:C31H33N4O5 MW:541.2450 Obsd:541.2451 Delta:+0.0000
# 2:C18H41N2O16 MW:541.2456 Obsd:541.2451 Delta:+0.0004
# 3:C32H29N8O1 MW:541.2464 Obsd:541.2451 Delta:+0.0013
# 4:C33H35N1O6 MW:541.2464 Obsd:541.2451 Delta:+0.0013
# 5:C30H37O9 MW:541.2437 Obsd:541.2451 Delta:-0.0013
KNApSAcK candidate(s): Delta= 0.01 Da
C28H35N3O8, MW=541.2424, delta=-0.0026:
C27H33N3O7+CH2O; C22H25N3O3+C6H10O5;
C21H39N3O13, MW=541.2482, delta=0.0031:
Destomycin C, Antibiotic A 16316C; Destomycin B; C21H39N3O13;

Target: 576.2543 <=> 544.2630, Netral loss 31.9912
Hit 1 formula
# 1:O2 MW:31.9898 Obsd:31.9912 Delta:-0.0014
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 576.2543 <=> 250.1056, Netral loss 326.1486
Hit 18 formula
# 1:C16H18N6O2 MW:326.1491 Obsd:326.1486 Delta:+0.0004
# 2:C15H22N2O6 MW:326.1477 Obsd:326.1486 Delta:-0.0009
# 3:C18H20N3O3 MW:326.1504 Obsd:326.1486 Delta:+0.0018
# 4:C13H20N5O5 MW:326.1464 Obsd:326.1486 Delta:-0.0021
# 5:C20H22O4 MW:326.1518 Obsd:326.1486 Delta:+0.0031
KNApSAcK candidate(s): Delta= 0.01 Da
C15H22N2O6, MW=326.1477, delta=-0.0008:
C15H22N2O7-O;
C20H22O4, MW=326.1518, delta=0.0032:
8-(3,3-Dimethylallyl)spatheliachromene, Pulverochromenol, Dehydrodieugenol, Licarin A, Uncinatone, 2',4',6'-Trihydroxy-3'-prenyldihydrochalcone, 2',6'-Dihydroxy-4'-prenyloxydihydrochalcone, Broussinol, Cyclomillinol;(3R)-2'',3''-Dihydro-2'',3'',3''-trimeth

Target: 576.2543 <=> 207.0654, Netral loss 369.1888
Hit 18 formula
# 1:C15H25N6O5 MW:369.1886 Obsd:369.1888 Delta:-0.0002
# 2:C17H27N3O6 MW:369.1899 Obsd:369.1888 Delta:+0.0011
# 3:C14H29N2O9 MW:369.1873 Obsd:369.1888 Delta:-0.0015
# 4:C18H23N7O2 MW:369.1913 Obsd:369.1888 Delta:+0.0024
# 5:C19H29O7 MW:369.1913 Obsd:369.1888 Delta:+0.0024
KNApSAcK candidate(s): Delta= 0.01 Da
C17H27N3O6, MW=369.1899, delta=0.0011:
Belactosin A;UCK 14A;UCK 14A1; C17H27N3O6; C11H17N3O+C6H10O5;
C22H27NO4, MW=369.194, delta=0.0052:
Thalicsessine, (+)-Madindoline A;Madindoline A, (+)-Madindoline B;Madindoline B, Epocarbazolin A, Neocarazostatin A; C22H27NO4; C22H27NO3+O;

Target: 576.2543 <=> 193.0503, Netral loss 383.2039
Hit 19 formula
# 1:C16H27N6O5 MW:383.2042 Obsd:383.2039 Delta:+0.0003
# 2:C15H31N2O9 MW:383.2029 Obsd:383.2039 Delta:-0.0009
# 3:C18H29N3O6 MW:383.2056 Obsd:383.2039 Delta:+0.0017
# 4:C13H29N5O8 MW:383.2016 Obsd:383.2039 Delta:-0.0022
# 5:C27H27O2 MW:383.2011 Obsd:383.2039 Delta:-0.0027
KNApSAcK candidate(s): Delta= 0.01 Da
C18H29N3O6, MW=383.2056, delta=0.0017:
C12H19N3O+C6H10O5;
C23H29NO4, MW=383.2096, delta=0.0057:
Epocarbazolin B, Neocarazostatin C; C23H29NO4; C23H29NO3+O; C22H27NO3+CH2O;
C19H29NO7, MW=383.1944, delta=-0.0094:
C18H27NO6+CH2O; C13H19NO2+C6H10O5;

Target: 544.2630 <=> 250.1056, Netral loss 294.1574
Hit 13 formula
# 1:C15H22N2O4 MW:294.1579 Obsd:294.1574 Delta:+0.0004
# 2:C13H20N5O3 MW:294.1566 Obsd:294.1574 Delta:-0.0007
# 3:C16H18N6 MW:294.1592 Obsd:294.1574 Delta:+0.0018
# 4:C12H24N1O7 MW:294.1552 Obsd:294.1574 Delta:-0.0022
# 5:C11H18N8O2 MW:294.1552 Obsd:294.1574 Delta:-0.0022
KNApSAcK candidate(s): Delta= 0.01 Da
C15H22N2O4, MW=294.1579, delta=0.0005:
C15H22N2O3+O; C14H20N2O3+CH2O;
C20H22O2, MW=294.1619, delta=0.0045:
MF-EA 705alpha, 3-Hydroxy-4-isopentenyl-5-methoxystilbene;Longistyline A, 5-Hydroxy-2-isopentenyl-3-methoxystilbene;Longistyline C, 7-Methoxy-2,2-dimethyl-5-(2-phenylethyl)chromene, Radulanin B;Radulanin A methyl ether, (+)-Radulanin J;Radulanin J, Tyliman

Target: 544.2630 <=> 207.0654, Netral loss 337.1976
Hit 15 formula
# 1:C14H29N2O7 MW:337.1974 Obsd:337.1976 Delta:-0.0002
# 2:C15H25N6O3 MW:337.1988 Obsd:337.1976 Delta:+0.0011
# 3:C12H27N5O6 MW:337.1961 Obsd:337.1976 Delta:-0.0015
# 4:C26H25 MW:337.1956 Obsd:337.1976 Delta:-0.0020
# 5:C17H27N3O4 MW:337.2001 Obsd:337.1976 Delta:+0.0024
KNApSAcK candidate(s): Delta= 0.01 Da
C22H27NO2, MW=337.2041, delta=0.0065:
(-)-Lobeline, Carbazoquinocin F; C22H27NO2; C22H27NO3-O; C22H29NO3-H2O;
C18H27NO5, MW=337.1889, delta=-0.0086:
Nemorensine, Platyphylline, Sarracine; C18H27NO5; C18H27NO6-O; C17H25NO4+CH2O; C12H17N+C6H10O5;

Target: 544.2630 <=> 193.0503, Netral loss 351.2127
Hit 15 formula
# 1:C15H31N2O7 MW:351.2131 Obsd:351.2127 Delta:+0.0004
# 2:C13H29N5O6 MW:351.2117 Obsd:351.2127 Delta:-0.0009
# 3:C27H27 MW:351.2112 Obsd:351.2127 Delta:-0.0014
# 4:C16H27N6O3 MW:351.2144 Obsd:351.2127 Delta:+0.0017
# 5:C11H27N8O5 MW:351.2104 Obsd:351.2127 Delta:-0.0022
KNApSAcK candidate(s): Delta= 0.01 Da
C23H29NO2, MW=351.2198, delta=0.0071:
C23H29NO3-O;
C19H29NO5, MW=351.2045, delta=-0.0081:
C19H29NO4+O;

Target: 250.1056 <=> 207.0654, Netral loss 43.0402
Hit 1 formula
# 1:C2H5N1 MW:43.0421 Obsd:43.0402 Delta:+0.0018
KNApSAcK candidate(s): Delta= 0.01 Da
C2H5N, MW=43.0421, delta=0.0019:
C2H7NO-H2O;

Target: 250.1056 <=> 193.0503, Netral loss 57.0553
Hit 1 formula
# 1:C3H7N1 MW:57.0578 Obsd:57.0553 Delta:+0.0024
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 207.0654 <=> 193.0503, Netral loss 14.0151
Hit 1 formula
# 1:C1H2 MW:14.0156 Obsd:14.0151 Delta:+0.0004
No hit to KNApSAcK data: Delta= 0.01 Da

#### End of data ####