Accession:ATH14p05893
Date, Time:17-Nov-2008, 23:44:13
Source file name:root_pos_09.TXT_2
Scan number:43
Retention time:2.133
Precursor ion m/z:366.1643
Precursor ion +0:366.1643204
Precursor ion +1:367.15724
Precursor ion +2:368.17274

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

69.0322 5
79.0148 3
85.0272 13
88.0793 11
97.0265 3
99.0268 7
109.0260 3
114.0923 3
115.0323 3
168.0810 19
168.1435 4
169.0586 5
184.0802 4
186.0959 57
204.0574 4
204.1070 14
204.1738 3
348.1573 13
366.0620 3
366.1643 44

Processed MS/MS spectrum
m/z int(cps)
85.0272 13
88.0793 11
99.0268 7
168.0810 19
169.0586 5
186.0959 57
204.1070 14
348.1573 13


Raw MS/MS spectrum (Spectrum data)
m/z int(cps)
366.1643(77),366.0620(5),348.1573(22),204.1738(5),204.1070(24),204.0574(7),186.0959(100),184.0802(7),169.0586(8),168.1435(7),168.0810(33),115.0323(5),114.0923(5),109.0260(5),99.0268(12),97.0265(5),88.0793(19),85.0272(22),79.0148(5),69.0322(8), (0),
KNApSAcK Search for Precursor: Delta(threshold)= 0.01 Da
prec: 366.1643, Calced for protonated molecule [M+H]+
KNApSAcK candidate(s)
C12H23N5O8, MW=365.1546 MW incl. adduct=366.1624, delta=-0.0018:
C12H23N5O7+O;
C24H19N3O, MW=365.1528 MW incl. adduct=366.1606, delta=-0.0036:
C24H19N3O2-O;
C16H23N5O3S, MW=365.1521 MW incl. adduct=366.1599, delta=-0.0043:
C16H23N5O4S-O;
C21H21N2O4, MW=365.1501 MW incl. adduct=366.1579, delta=-0.0063:
C21H21N2O3+O;
C18H23NO7, MW=365.1474 MW incl. adduct=366.1552, delta=-0.009:
C18H23NO6+O; C17H21NO6+CH2O; C12H13NO2+C6H10O5;

Molecular formula search for Precursor: Delta(threshold)= 0.01 Da, with CHON
prec: 366.1643, Calced for protonated molecule [M+H]+
exactmass2/365.txt 1.00782
Hit 21 formula
# 1:C14H25N2O9 MW:365.1560 Ion:366.1638 Delta:+0.0004
# 2:C15H21N6O5 MW:365.1573 Ion:366.1651 Delta:+0.0008
# 3:C12H23N5O8 MW:365.1546 Ion:366.1624 Delta:+0.0018
# 4:C17H23N3O6 MW:365.1586 Ion:366.1664 Delta:+0.0022
# 5:C26H21O2 MW:365.1541 Ion:366.1619 Delta:+0.0023
# 6:C11H27N1O12 MW:365.1533 Ion:366.1611 Delta:+0.0031
# 7:C10H21N8O7 MW:365.1533 Ion:366.1611 Delta:+0.0031
# 8:C18H19N7O2 MW:365.1600 Ion:366.1678 Delta:+0.0035
# 9:C19H25O7 MW:365.1600 Ion:366.1678 Delta:+0.0035
#10:C24H19N3O1 MW:365.1528 Ion:366.1606 Delta:+0.0036

Molecular Formula and KNApSAcK Search for fragments: Delta(threshold)= 0.01 Da, with CHON
Target: m/z 85.0272
Hit 2 formula
# 1:C2H3N3O1 MW:85.0276 Obsd:85.0272 Delta:+0.0004
# 2:C4H5O2 MW:85.0289 Obsd:85.0272 Delta:+0.0016
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C4H4O2, MW=84.0211 MW incl. adduct=85.0289, delta=0.0017:
Penitricin D, Penitricin;Ro 09-0804; C4H4O2; C4H6O3-H2O;

Target: m/z 88.0793
Hit 3 formula
# 1:C4H10N1O1 MW:88.0762 Obsd:88.0793 Delta:-0.0031
# 2:C3H10N3 MW:88.0874 Obsd:88.0793 Delta:+0.0080
# 3:C5H12O1 MW:88.0888 Obsd:88.0793 Delta:+0.0095
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C4H9NO, MW=87.0684 MW incl. adduct=88.0762, delta=-0.003:
4-Aminobutanal; C4H9NO; C4H9NO2-O;

Target: m/z 99.0268
Hit 3 formula
# 1:C1H7O5 MW:99.0293 Obsd:99.0268 Delta:+0.0025
# 2:C4H5N1O2 MW:99.0320 Obsd:99.0268 Delta:+0.0052
# 3:C3H3N2O2 MW:99.0194 Obsd:99.0268 Delta:-0.0073
No hit to KNApSAcK data: Calced for protonated molecule [M+H]+, Delta= 0.01 Da

Target: m/z 168.0810
Hit 7 formula
# 1:C12H10N1 MW:168.0813 Obsd:168.0810 Delta:+0.0003
# 2:C9H12O3 MW:168.0786 Obsd:168.0810 Delta:-0.0023
# 3:C7H10N3O2 MW:168.0773 Obsd:168.0810 Delta:-0.0036
# 4:C5H14N1O5 MW:168.0871 Obsd:168.0810 Delta:+0.0061
# 5:C4H12N2O5 MW:168.0746 Obsd:168.0810 Delta:-0.0063
No hit to KNApSAcK data: Calced for protonated molecule [M+H]+, Delta= 0.01 Da

Target: m/z 169.0586
Hit 6 formula
# 1:C7H9N2O3 MW:169.0613 Obsd:169.0586 Delta:+0.0026
# 2:C10H7N3 MW:169.0639 Obsd:169.0586 Delta:+0.0052
# 3:C11H7N1O1 MW:169.0527 Obsd:169.0586 Delta:-0.0059
# 4:C12H9O1 MW:169.0653 Obsd:169.0586 Delta:+0.0066
# 5:C8H9O4 MW:169.0500 Obsd:169.0586 Delta:-0.0086
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C7H8N2O3, MW=168.0534 MW incl. adduct=169.0613, delta=0.0027:
Dephostatin; C7H8N2O3; C7H8N2O2+O;
C12H8O, MW=168.0575 MW incl. adduct=169.0653, delta=0.0067:
Capillin; C12H8O; C12H10O2-H2O;
C8H8O4, MW=168.0422 MW incl. adduct=169.05, delta=-0.0085:
2,6-Dimethoxybenzoquinone, Orsellinic acid;2,4-Dihydroxy-6-methylbenzoic acid;4,6-Dihydroxy-2-methylbenzoic acid;Orsellic acid, Vanillic acid, Homogentisate;Homogentisic acid, Xanthofusin; C8H8O4; C8H8O3+O; C7H6O3+CH2O; C8H10O5-H2O;

Target: m/z 186.0959
Hit 8 formula
# 1:C6H12N5O2 MW:186.0990 Obsd:186.0959 Delta:+0.0030
# 2:C12H12N1O1 MW:186.0918 Obsd:186.0959 Delta:-0.0040
# 3:C8H14N2O3 MW:186.1004 Obsd:186.0959 Delta:+0.0045
# 4:C10H10N4 MW:186.0905 Obsd:186.0959 Delta:-0.0054
# 5:C9H14O4 MW:186.0892 Obsd:186.0959 Delta:-0.0066
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C12H11NO, MW=185.084 MW incl. adduct=186.0918, delta=-0.004:
C12H11NO2-O; C12H13NO2-H2O;
C7H11N3O3, MW=185.08 MW incl. adduct=186.0878, delta=-0.008:
C6H9N3O2+CH2O; C7H13N3O4-H2O;

Target: m/z 204.1070
Hit 10 formula
# 1:C6H14N5O3 MW:204.1096 Obsd:204.1070 Delta:+0.0026
# 2:C8H16N2O4 MW:204.1110 Obsd:204.1070 Delta:+0.0039
# 3:C12H14N1O2 MW:204.1024 Obsd:204.1070 Delta:-0.0046
# 4:C9H12N6 MW:204.1123 Obsd:204.1070 Delta:+0.0053
# 5:C10H12N4O1 MW:204.1011 Obsd:204.1070 Delta:-0.0058
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C12H13NO2, MW=203.0946 MW incl. adduct=204.1024, delta=-0.0045:
Indole-3-butyric acid;1H-Indole-3-butanoic acid;IBA, Shihunine; C12H13NO2; C12H15NO3-H2O;
C7H13N3O4, MW=203.0906 MW incl. adduct=204.0984, delta=-0.0085:
Antibiotic YN 0165J-A; C7H13N3O4;

Target: m/z 348.1573
Hit 20 formula
# 1:C19H24O6 MW:348.1572 Obsd:348.1573 Delta:-0.0001
# 2:C18H18N7O1 MW:348.1572 Obsd:348.1573 Delta:-0.0001
# 3:C20H20N4O2 MW:348.1586 Obsd:348.1573 Delta:+0.0012
# 4:C17H22N3O5 MW:348.1559 Obsd:348.1573 Delta:-0.0014
# 5:C22H22N1O3 MW:348.1599 Obsd:348.1573 Delta:+0.0025
KNApSAcK candidate(s): Calced for protonated molecule [M+H]+, Delta= 0.01 Da
C14H25N3O5S, MW=347.1514 MW incl. adduct=348.1593, delta=0.002:
C14H25N3O6S-O;
C22H21NO3, MW=347.1521 MW incl. adduct=348.1599, delta=0.0026:
C22H21NO2+O;
C15H25NO8, MW=347.158 MW incl. adduct=348.1658, delta=0.0085:
C9H15NO3+C6H10O5;
C16H21N5O4, MW=347.1593 MW incl. adduct=348.1671, delta=0.0098:
C16H23N5O5-H2O;


Molecular Formula and KNApSAcK Search for neutral losses: Delta= 0.01 Da, with CHON
Target: 366.1643 <=> 348.1573, Netral loss 18.007
Hit 1 formula
# 1:H2O1 MW:18.0105 Obsd:18.0070 Delta:+0.0034
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 366.1643 <=> 204.1070, Netral loss 162.0573
Hit 7 formula
# 1:C9H8N1O2 MW:162.0555 Obsd:162.0573 Delta:-0.0018
# 2:C7H6N4O1 MW:162.0541 Obsd:162.0573 Delta:-0.0031
# 3:C6H10O5 MW:162.0528 Obsd:162.0573 Delta:-0.0045
# 4:C4H8N3O4 MW:162.0514 Obsd:162.0573 Delta:-0.0058
# 5:C5H10N2O4 MW:162.0640 Obsd:162.0573 Delta:+0.0066
KNApSAcK candidate(s): Delta= 0.01 Da
C7H6N4O, MW=162.0541, delta=-0.0031:
C7H8N4O2-H2O;
C6H10O5, MW=162.0528, delta=-0.0044:
3-Hydroxy-3-methylglutaric acid, 1,6-Anhydroglucose; C6H10O5; C6H10O4+O; C6H10O6-O; C5H8O4+CH2O; C6H12O6-H2O;
C5H10N2O4, MW=162.064, delta=0.0067:
C5H10N2O3+O; C4H8N2O3+CH2O;

Target: 366.1643 <=> 186.0959, Netral loss 180.0684
Hit 8 formula
# 1:C12H8N2 MW:180.0687 Obsd:180.0684 Delta:+0.0003
# 2:C9H10N1O3 MW:180.0660 Obsd:180.0684 Delta:-0.0023
# 3:C7H8N4O2 MW:180.0647 Obsd:180.0684 Delta:-0.0037
# 4:C6H12O6 MW:180.0633 Obsd:180.0684 Delta:-0.0050
# 5:C5H12N2O5 MW:180.0746 Obsd:180.0684 Delta:+0.0062
KNApSAcK candidate(s): Delta= 0.01 Da
C12H8N2, MW=180.0687, delta=0.0003:
C12H8N2O-O; C12H10N2O-H2O;
C7H8N4O2, MW=180.0647, delta=-0.0036:
Theobromine, Theophylline; C7H8N4O2;
C7H16OS2, MW=180.0642, delta=-0.0041:
C6H14S2+CH2O;
C6H12O6, MW=180.0633, delta=-0.005:
D-Fructose;b-D-Fructofuranose, alpha-D-Galactopyranose, alpha-D-Glucose, Hamamelose;beta-D-Hamamelopyranose, alpha-D-Mannopyranose;alpha-D-Mannose, myo-Inositol, D-Galactose; C6H12O6; C6H12O5+O; C6H12O7-O; C5H10O5+CH2O;

Target: 366.1643 <=> 169.0586, Netral loss 197.1057
Hit 9 formula
# 1:C10H15N1O3 MW:197.1051 Obsd:197.1057 Delta:-0.0006
# 2:C8H13N4O2 MW:197.1038 Obsd:197.1057 Delta:-0.0019
# 3:C13H13N2 MW:197.1078 Obsd:197.1057 Delta:+0.0020
# 4:C7H17O6 MW:197.1025 Obsd:197.1057 Delta:-0.0032
# 5:C6H11N7O1 MW:197.1025 Obsd:197.1057 Delta:-0.0032
KNApSAcK candidate(s): Delta= 0.01 Da
C10H15NO3, MW=197.1051, delta=-0.0005:
Tenuazonic acid; C10H15NO3; C10H15NO2+O; C9H13NO2+CH2O;

Target: 366.1643 <=> 168.0810, Netral loss 198.0833
Hit 10 formula
# 1:C6H10N6O2 MW:198.0865 Obsd:198.0833 Delta:+0.0031
# 2:C12H10N2O1 MW:198.0793 Obsd:198.0833 Delta:-0.0040
# 3:C8H12N3O3 MW:198.0878 Obsd:198.0833 Delta:+0.0044
# 4:C10H8N5 MW:198.0779 Obsd:198.0833 Delta:-0.0054
# 5:C10H14O4 MW:198.0892 Obsd:198.0833 Delta:+0.0058
KNApSAcK candidate(s): Delta= 0.01 Da
C12H10N2O, MW=198.0793, delta=-0.0039:
3-(2-Methyl-5-oxazolyl)-indole;APHE 3;NSC 80793;Pimprinine;WS 30581C; C12H10N2O; C12H10N2+O; C12H12N2O2-H2O;
C10H14O4, MW=198.0892, delta=0.0059:
1,2-Dihydroxymint lactone, (-)-Paeonilactone A, Decarestrictin H;Decarestrictine H; C10H14O4; C10H14O3+O; C10H16O5-H2O;
C7H10N4O3, MW=198.0752, delta=-0.008:
C7H10N4O2+O;
C6H14O7, MW=198.0739, delta=-0.0093:
C6H14O6+O;

Target: 366.1643 <=> 99.0268, Netral loss 267.1375
Hit 15 formula
# 1:C16H17N3O1 MW:267.1371 Obsd:267.1375 Delta:-0.0004
# 2:C18H19O2 MW:267.1385 Obsd:267.1375 Delta:+0.0010
# 3:C14H15N6 MW:267.1358 Obsd:267.1375 Delta:-0.0016
# 4:C13H19N2O4 MW:267.1344 Obsd:267.1375 Delta:-0.0030
# 5:C7H19N6O5 MW:267.1416 Obsd:267.1375 Delta:+0.0040
KNApSAcK candidate(s): Delta= 0.01 Da
C16H17N3O, MW=267.1371, delta=-0.0003:
Ergine, Erginine;Isolysergic acid amide; C16H17N3O; C16H17N3O2-O; C16H19N3O2-H2O;
C14H21NO4, MW=267.147, delta=0.0095:
Codonopsine; C14H21NO4; C13H19NO3+CH2O;

Target: 366.1643 <=> 88.0793, Netral loss 278.085
Hit 18 formula
# 1:C7H18O11 MW:278.0849 Obsd:278.0850 Delta:+0.0000
# 2:C6H12N7O6 MW:278.0849 Obsd:278.0850 Delta:+0.0000
# 3:C20H10N2 MW:278.0843 Obsd:278.0850 Delta:-0.0006
# 4:C8H14N4O7 MW:278.0862 Obsd:278.0850 Delta:+0.0012
# 5:C9H10N8O3 MW:278.0875 Obsd:278.0850 Delta:+0.0024
KNApSAcK candidate(s): Delta= 0.01 Da
C13H14N2O5, MW=278.0902, delta=0.0052:
C13H14N2O4+O; C13H14N2O6-O;
C14H14O6, MW=278.079, delta=-0.0059:
C14H14O5+O; C13H12O5+CH2O;
C18H14O3, MW=278.0942, delta=0.0092:
Ovalitenin A ; C18H14O3; C18H14O2+O; C18H14O4-O; C18H16O4-H2O;

Target: 366.1643 <=> 85.0272, Netral loss 281.1371
Hit 14 formula
# 1:C13H19N3O4 MW:281.1375 Obsd:281.1371 Delta:+0.0004
# 2:C11H17N6O3 MW:281.1362 Obsd:281.1371 Delta:-0.0009
# 3:C14H15N7 MW:281.1388 Obsd:281.1371 Delta:+0.0017
# 4:C15H21O5 MW:281.1388 Obsd:281.1371 Delta:+0.0017
# 5:C10H21N2O7 MW:281.1348 Obsd:281.1371 Delta:-0.0022
KNApSAcK candidate(s): Delta= 0.01 Da
C18H19NO2, MW=281.1415, delta=0.0044:
C18H19NO3-O; C18H21NO3-H2O;

Target: 348.1573 <=> 204.1070, Netral loss 144.0503
Hit 6 formula
# 1:C5H8N2O3 MW:144.0534 Obsd:144.0503 Delta:+0.0031
# 2:C9H6N1O1 MW:144.0449 Obsd:144.0503 Delta:-0.0053
# 3:C8H6N3 MW:144.0561 Obsd:144.0503 Delta:+0.0057
# 4:C10H8O1 MW:144.0575 Obsd:144.0503 Delta:+0.0072
# 5:C6H8O4 MW:144.0422 Obsd:144.0503 Delta:-0.0080
KNApSAcK candidate(s): Delta= 0.01 Da
C5H8N2O3, MW=144.0534, delta=0.0031:
C5H8N2O4-O; C4H6N2O2+CH2O;
C10H8O, MW=144.0575, delta=0.0072:
C10H8+O; C10H8O2-O; C10H10O2-H2O;
C6H8O4, MW=144.0422, delta=-0.008:
(-)-Pentenomycin I;Antibiotic C 2554B;Antibiotic XB 94;Pentenomycin I; C6H8O4; C6H8O5-O; C6H10O5-H2O;

Target: 348.1573 <=> 186.0959, Netral loss 162.0614
Hit 8 formula
# 1:C5H10N2O4 MW:162.0640 Obsd:162.0614 Delta:+0.0026
# 2:C6H6N6 MW:162.0653 Obsd:162.0614 Delta:+0.0039
# 3:C8H8N3O1 MW:162.0667 Obsd:162.0614 Delta:+0.0053
# 4:C9H8N1O2 MW:162.0555 Obsd:162.0614 Delta:-0.0058
# 5:C10H10O2 MW:162.0680 Obsd:162.0614 Delta:+0.0066
KNApSAcK candidate(s): Delta= 0.01 Da
C5H10N2O4, MW=162.064, delta=0.0026:
C5H10N2O3+O; C4H8N2O3+CH2O;
C10H10O2, MW=162.068, delta=0.0066:
Isosafrole, p-Methoxycinnamaldehyde, Safrole, Cleviolide, (+)-2,3-Dihydro-6-methyl-3-methylene-2-benzofuranol, beta-Dolabrin; C10H10O2; C10H10O+O; C10H10O3-O; C9H8O+CH2O; C10H12O3-H2O;
C7H6N4O, MW=162.0541, delta=-0.0072:
C7H8N4O2-H2O;
C6H10O5, MW=162.0528, delta=-0.0085:
3-Hydroxy-3-methylglutaric acid, 1,6-Anhydroglucose; C6H10O5; C6H10O4+O; C6H10O6-O; C5H8O4+CH2O; C6H12O6-H2O;

Target: 348.1573 <=> 169.0586, Netral loss 179.0987
Hit 9 formula
# 1:C10H13N1O2 MW:179.0946 Obsd:179.0987 Delta:-0.0040
# 2:C6H15N2O4 MW:179.1031 Obsd:179.0987 Delta:+0.0044
# 3:C8H11N4O1 MW:179.0932 Obsd:179.0987 Delta:-0.0055
# 4:C7H11N6 MW:179.1045 Obsd:179.0987 Delta:+0.0057
# 5:C7H15O5 MW:179.0919 Obsd:179.0987 Delta:-0.0067
KNApSAcK candidate(s): Delta= 0.01 Da
C10H13NO2, MW=179.0946, delta=-0.004:
(-)-Salsolinol, Fusaric acid; C10H13NO2; C10H13NO+O; C10H13NO3-O; C9H11NO+CH2O; C10H15NO3-H2O;

Target: 348.1573 <=> 168.0810, Netral loss 180.0763
Hit 6 formula
# 1:C6H8N6O1 MW:180.0759 Obsd:180.0763 Delta:-0.0004
# 2:C8H10N3O2 MW:180.0773 Obsd:180.0763 Delta:+0.0010
# 3:C5H12N2O5 MW:180.0746 Obsd:180.0763 Delta:-0.0016
# 4:C10H12O3 MW:180.0786 Obsd:180.0763 Delta:+0.0022
# 5:C13H10N1 MW:180.0813 Obsd:180.0763 Delta:+0.0049
KNApSAcK candidate(s): Delta= 0.01 Da
C10H12O3, MW=180.0786, delta=0.0023:
Coniferyl alcohol, Adriadysiolide, 2,7-Dihydroxy-3-isopropyl-2,4,6-cycloheptatrienone; C10H12O3; C10H12O2+O; C10H12O4-O; C9H10O2+CH2O; C10H14O4-H2O;
C12H8N2, MW=180.0687, delta=-0.0075:
C12H8N2O-O; C12H10N2O-H2O;

Target: 348.1573 <=> 99.0268, Netral loss 249.1305
Hit 13 formula
# 1:C7H17N6O4 MW:249.1311 Obsd:249.1305 Delta:+0.0005
# 2:C9H19N3O5 MW:249.1324 Obsd:249.1305 Delta:+0.0018
# 3:C18H17O1 MW:249.1279 Obsd:249.1305 Delta:-0.0026
# 4:C10H15N7O1 MW:249.1338 Obsd:249.1305 Delta:+0.0032
# 5:C11H21O6 MW:249.1338 Obsd:249.1305 Delta:+0.0032
KNApSAcK candidate(s): Delta= 0.01 Da
C9H19N3O5, MW=249.1324, delta=0.0019:
C8H17N3O4+CH2O;
C16H15N3, MW=249.1265, delta=-0.0039:
C16H17N3O-H2O;
C14H19NO3, MW=249.1364, delta=0.0059:
Ruspolinone; C14H19NO3; C14H19NO4-O; C13H17NO2+CH2O; C14H21NO4-H2O;
C11H15N5O2, MW=249.1225, delta=-0.0079:
C11H15N5O3-O; C10H13N5O+CH2O;
C10H19NO6, MW=249.1212, delta=-0.0092:
(+)-Conagenin;Conagenin; C10H19NO6; C9H17NO5+CH2O; C4H9NO+C6H10O5;
C11H23NO3S, MW=249.1398, delta=0.0093:
C11H23NO2S+O; C10H21NO2S+CH2O;

Target: 348.1573 <=> 88.0793, Netral loss 260.078
Hit 16 formula
# 1:C11H10N5O3 MW:260.0783 Obsd:260.0780 Delta:+0.0003
# 2:C10H14N1O7 MW:260.0770 Obsd:260.0780 Delta:-0.0009
# 3:C9H8N8O2 MW:260.0770 Obsd:260.0780 Delta:-0.0009
# 4:C13H12N2O4 MW:260.0797 Obsd:260.0780 Delta:+0.0017
# 5:C8H12N4O6 MW:260.0756 Obsd:260.0780 Delta:-0.0023
KNApSAcK candidate(s): Delta= 0.01 Da
C10H16N2O4S, MW=260.083, delta=0.005:
C10H16N2O3S+O;
C18H12O2, MW=260.0837, delta=0.0057:
C18H14O3-H2O;
C14H12O5, MW=260.0684, delta=-0.0095:
3,3',4,4',5-Pentahydroxystilbene, 3,3',4,5,5'-Pentahydroxystilbene; C14H12O5; C14H12O4+O; C13H10O4+CH2O;

Target: 348.1573 <=> 85.0272, Netral loss 263.1301
Hit 14 formula
# 1:C16H15N4 MW:263.1296 Obsd:263.1301 Delta:-0.0005
# 2:C18H17N1O1 MW:263.1310 Obsd:263.1301 Delta:+0.0008
# 3:C15H19O4 MW:263.1283 Obsd:263.1301 Delta:-0.0018
# 4:C13H17N3O3 MW:263.1269 Obsd:263.1301 Delta:-0.0032
# 5:C7H17N7O4 MW:263.1342 Obsd:263.1301 Delta:+0.0040
KNApSAcK candidate(s): Delta= 0.01 Da
C18H17NO, MW=263.131, delta=0.0009:
C18H17NO2-O;
C13H17N3O3, MW=263.1269, delta=-0.0031:
C13H17N3O2+O;

Target: 204.1070 <=> 186.0959, Netral loss 18.0111
Hit 1 formula
# 1:H2O1 MW:18.0105 Obsd:18.0111 Delta:-0.0005
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 204.1070 <=> 169.0586, Netral loss 35.0483
Hit 1 formula
# 1:C1H7O1 MW:35.0496 Obsd:35.0483 Delta:+0.0013
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 204.1070 <=> 168.0810, Netral loss 36.026
Hit 1 formula
# 1:H4O2 MW:36.0211 Obsd:36.0260 Delta:-0.0049
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 204.1070 <=> 99.0268, Netral loss 105.0802
Hit 2 formula
# 1:C4H11N1O2 MW:105.0789 Obsd:105.0802 Delta:-0.0013
# 2:C8H9 MW:105.0704 Obsd:105.0802 Delta:-0.0097
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 204.1070 <=> 88.0793, Netral loss 116.0277
Hit 2 formula
# 1:C3H4N2O3 MW:116.0221 Obsd:116.0277 Delta:-0.0056
# 2:C4H6N1O3 MW:116.0347 Obsd:116.0277 Delta:+0.0070
KNApSAcK candidate(s): Delta= 0.01 Da
C8H4O, MW=116.0262, delta=-0.0014:
C8H6O2-H2O;
C5H8OS, MW=116.0295, delta=0.0018:
C5H10O2S-H2O;
C3H4N2O3, MW=116.0221, delta=-0.0055:
C3H4N2O4-O; C3H6N2O4-H2O;

Target: 204.1070 <=> 85.0272, Netral loss 119.0798
Hit 4 formula
# 1:C4H11N2O2 MW:119.0820 Obsd:119.0798 Delta:+0.0021
# 2:C9H11 MW:119.0860 Obsd:119.0798 Delta:+0.0061
# 3:C8H9N1 MW:119.0734 Obsd:119.0798 Delta:-0.0063
# 4:C5H11O3 MW:119.0708 Obsd:119.0798 Delta:-0.0090
KNApSAcK candidate(s): Delta= 0.01 Da
C8H9N, MW=119.0734, delta=-0.0063:
C8H9NO-O; C8H11NO-H2O;

Target: 186.0959 <=> 169.0586, Netral loss 17.0372
Hit 1 formula
# 1:C1H5 MW:17.0391 Obsd:17.0372 Delta:+0.0019
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 186.0959 <=> 168.0810, Netral loss 18.0149
Hit 1 formula
# 1:H2O1 MW:18.0105 Obsd:18.0149 Delta:-0.0044
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 186.0959 <=> 99.0268, Netral loss 87.0691
Hit 1 formula
# 1:C4H9N1O1 MW:87.0684 Obsd:87.0691 Delta:-0.0007
KNApSAcK candidate(s): Delta= 0.01 Da
C4H9NO, MW=87.0684, delta=-0.0006:
4-Aminobutanal; C4H9NO; C4H9NO2-O;

Target: 186.0959 <=> 88.0793, Netral loss 98.0166
Hit 4 formula
# 1:C1H6O5 MW:98.0215 Obsd:98.0166 Delta:+0.0049
# 2:C3H2N2O2 MW:98.0116 Obsd:98.0166 Delta:-0.0049
# 3:C4H4N1O2 MW:98.0242 Obsd:98.0166 Delta:+0.0075
# 4:H4N1O5 MW:98.0089 Obsd:98.0166 Delta:-0.0076
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 186.0959 <=> 85.0272, Netral loss 101.0687
Hit 3 formula
# 1:C4H9N2O1 MW:101.0714 Obsd:101.0687 Delta:+0.0026
# 2:C5H9O2 MW:101.0602 Obsd:101.0687 Delta:-0.0085
# 3:C3H7N3O1 MW:101.0589 Obsd:101.0687 Delta:-0.0098
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 169.0586 <=> 168.0810, Netral loss 0.9776
No hit to Molecular formula
Target: 169.0586 <=> 99.0268, Netral loss 70.0318
Hit 2 formula
# 1:C3H4N1O1 MW:70.0292 Obsd:70.0318 Delta:-0.0026
# 2:C2H4N3 MW:70.0405 Obsd:70.0318 Delta:+0.0086
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 169.0586 <=> 88.0793, Netral loss 80.9793
Hit 1 formula
# 1:H1O5 MW:80.9823 Obsd:80.9793 Delta:+0.0030
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 169.0586 <=> 85.0272, Netral loss 84.0314
Hit 1 formula
# 1:C3H4N2O1 MW:84.0323 Obsd:84.0314 Delta:+0.0009
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 168.0810 <=> 99.0268, Netral loss 69.0542
Hit 2 formula
# 1:C4H7N1 MW:69.0578 Obsd:69.0542 Delta:+0.0036
# 2:C3H5N2 MW:69.0452 Obsd:69.0542 Delta:-0.0090
KNApSAcK candidate(s): Delta= 0.01 Da
C4H7N, MW=69.0578, delta=0.0036:
C4H7NO-O; C4H9NO-H2O;

Target: 168.0810 <=> 88.0793, Netral loss 80.0016
Hit 3 formula
# 1:C3N2O1 MW:80.0010 Obsd:80.0016 Delta:-0.0005
# 2:H2N1O4 MW:79.9983 Obsd:80.0016 Delta:-0.0032
# 3:C1H4O4 MW:80.0109 Obsd:80.0016 Delta:+0.0093
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 168.0810 <=> 85.0272, Netral loss 83.0538
Hit 3 formula
# 1:C5H7O1 MW:83.0496 Obsd:83.0538 Delta:-0.0041
# 2:C3H5N3 MW:83.0483 Obsd:83.0538 Delta:-0.0054
# 3:C4H7N2 MW:83.0609 Obsd:83.0538 Delta:+0.0071
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 99.0268 <=> 88.0793, Netral loss 10.9474
No hit to Molecular formula
Target: 99.0268 <=> 85.0272, Netral loss 13.9996
Hit 1 formula
# 1:N1 MW:14.0030 Obsd:13.9996 Delta:+0.0034
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 88.0793 <=> 85.0272, Netral loss 3.0521
No hit to Molecular formula
#### End of data ####