Accession:ATH07n02606
Date, Time:05-Nov-2008, 23:13:45
Source file name:cauline_leaves_neg_08.TXT_2
Scan number:4
Retention time:0.847
Precursor ion m/z:355.0900
Precursor ion +0:355.0900102
Precursor ion +1:356.10417
Precursor ion +2:357.10315

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

59.0153 3
72.9971 7
73.0330 9
85.0298 10
95.0183 4
98.3139 4
99.0066 4
101.0290 9
113.0253 18
115.0087 3
125.4973 3
131.0378 22
150.3589 3
157.0101 10
175.0284 33
191.4151 3
209.3875 3
228.3308 3
228.4664 3
243.7595 3
263.7882 3
265.3221 3
272.5025 3
272.6140 3
289.5420 3
291.2820 3
296.1478 3
304.6018 3
307.3997 3
320.3601 3
324.8495 3
330.8841 3
337.0668 4
341.9246 3
347.1103 3
355.0208 6
355.0900 20
357.4760 3
363.2580 3
367.9339 3
368.8148 3
373.6887 3
373.8965 3
375.5070 3
377.6871 4
378.2507 3
380.0706 3
381.7926 3
384.8740 3
385.6999 3
386.1797 3
391.4234 3
398.9111 3
401.5443 3
402.3365 3
403.9377 3
409.1769 3
412.0824 3
413.9323 3
416.7421 3
417.1503 3
429.6594 3
439.9456 3
441.4985 4
444.5276 4
457.8543 4
465.3156 3
472.6122 3
479.6105 4
480.6544 3
484.3993 3
486.8657 3
488.7346 4
489.1774 3
490.5358 3
490.8876 4
510.9114 3
518.5829 3
527.7133 3
531.6478 3
540.9431 3
544.2319 3
545.0599 3
550.6336 3
566.3373 3
586.6032 3
589.3475 3
600.1888 3
608.2242 3
616.1394 3
624.5896 3
636.9415 3
644.7739 4
652.8318 3
661.2650 4
676.9439 3
677.1091 3
687.7659 3
696.3258 3
703.5291 3
747.7564 3
748.5914 3
763.2032 3

Processed MS/MS spectrum
m/z int(cps)
85.0298 10
99.0066 4
101.0290 9
113.0253 18
131.0378 22
157.0101 10
175.0284 33
355.0208 6


Raw MS/MS spectrum (Spectrum data)
m/z int(cps)
763.2032(9),748.5914(9),747.7564(9),703.5291(9),696.3258(9),687.7659(9),677.1091(9),676.9439(9),661.2650(12),652.8318(9),644.7739(12),636.9415(9),624.5896(9),616.1394(9),608.2242(9),600.1888(9),589.3475(9),586.6032(9),566.3373(9),550.6336(9),545.0599(9),544.2319(9),540.9431(9),531.6478(9),527.7133(9),518.5829(9),510.9114(9),490.8876(12),490.5358(9),489.1774(9),488.7346(12),486.8657(9),484.3993(9),480.6544(9),479.6105(12),472.6122(9),465.3156(9),457.8543(12),444.5276(12),441.4985(12),439.9456(9),429.6594(9),417.1503(9),416.7421(9),413.9323(9),412.0824(9),409.1769(9),403.9377(9),402.3365(9),401.5443(9),398.9111(9),391.4234(9),386.1797(9),385.6999(9),384.8740(9),381.7926(9),380.0706(9),378.2507(9),377.6871(12),375.5070(9),373.8965(9),373.6887(9),368.8148(9),367.9339(9),363.2580(9),357.4760(9),355.0900(60),355.0208(18),347.1103(9),341.9246(9),337.0668(12),330.8841(9),324.8495(9),320.3601(9),307.3997(9),304.6018(9),296.1478(9),291.2820(9),289.5420(9),272.6140(9),272.5025(9),265.3221(9),263.7882(9),243.7595(9),228.4664(9),228.3308(9),209.3875(9),191.4151(9),175.0284(100),157.0101(30),150.3589(9),131.0378(66),125.4973(9),115.0087(9),113.0253(54),101.0290(27),99.0066(12),98.3139(12),95.0183(12),85.0298(30),73.0330(27),72.9971(21),59.0153(9), (0),
KNApSAcK Search for Precursor: Delta(threshold)= 0.01 Da
prec: 355.0900, Calced for deprotonated molecule [M-H]-
KNApSAcK candidate(s)
C13H16N4O8, MW=356.0968 MW incl. adduct=355.0889, delta=-0.001:
C12H14N4O7+CH2O;
C12H20O12, MW=356.0954 MW incl. adduct=355.0876, delta=-0.0023:
C6H10O7+C6H10O5;
C18H16N2O6, MW=356.1008 MW incl. adduct=355.093, delta=0.003:
C18H18N2O7-H2O;
C23H16O4, MW=356.1048 MW incl. adduct=355.097, delta=0.007:
C23H16O5-O;
C19H16O7, MW=356.0896 MW incl. adduct=355.0817, delta=-0.0082:
5,7,3'-Trimethoxy-4',5'-methylenedioxyflavone, Isognaphalin 8-acetate , Isokanugin;3,5,7-Trimethoxy-3',4'-methylenedioxyflavone;2-(1,3-Benzodioxol-5-yl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one, Kanugin, Milldurone;6,7,2'-Trimethoxy-4',5'-methylenedioxyisofl

Molecular formula search for Precursor: Delta(threshold)= 0.01 Da, with CHON
prec: 355.0900, Calced for deprotonated molecule [M-H]-
exactmass2/356.txt -1.00782
Hit 24 formula
# 1:C14H12N8O4 MW:356.0981 Ion:355.0903 Delta:+0.0003
# 2:C15H18N1O9 MW:356.0981 Ion:355.0903 Delta:+0.0003
# 3:C13H16N4O8 MW:356.0968 Ion:355.0890 Delta:+0.0010
# 4:C16H14N5O5 MW:356.0994 Ion:355.0916 Delta:+0.0016
# 5:C12H20O12 MW:356.0954 Ion:355.0876 Delta:+0.0023
# 6:C11H14N7O7 MW:356.0954 Ion:355.0876 Delta:+0.0023
# 7:C25H12N2O1 MW:356.0949 Ion:355.0871 Delta:+0.0028
# 8:C18H16N2O6 MW:356.1008 Ion:355.0930 Delta:+0.0030
# 9:C10H18N3O11 MW:356.0941 Ion:355.0863 Delta:+0.0036
#10:C23H10N5 MW:356.0936 Ion:355.0858 Delta:+0.0041

Molecular Formula and KNApSAcK Search for fragments: Delta(threshold)= 0.01 Da, with CHON
Target: m/z 85.0298
Hit 2 formula
# 1:C4H5O2 MW:85.0289 Obsd:85.0298 Delta:-0.0009
# 2:C2H3N3O1 MW:85.0276 Obsd:85.0298 Delta:-0.0021
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C4H6O2, MW=86.0367 MW incl. adduct=85.0289, delta=-0.0008:
C4H6O3-O;

Target: m/z 99.0066
Hit 2 formula
# 1:C2H1N3O2 MW:99.0068 Obsd:99.0066 Delta:+0.0001
# 2:C4H3O3 MW:99.0082 Obsd:99.0066 Delta:+0.0015
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C4H4O3, MW=100.016 MW incl. adduct=99.0082, delta=0.0016:
C4H4O2+O; C4H4O4-O; C4H6O4-H2O;

Target: m/z 101.0290
Hit 3 formula
# 1:C4H5O3 MW:101.0238 Obsd:101.0290 Delta:-0.0052
# 2:C3H5N2O2 MW:101.0351 Obsd:101.0290 Delta:+0.0061
# 3:C2H3N3O2 MW:101.0225 Obsd:101.0290 Delta:-0.0065
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C4H6O3, MW=102.0316 MW incl. adduct=101.0238, delta=-0.0051:
Acetoacetic acid, 2-Oxobutyric acid;2-Ketobutyric acid;2-Oxobutanoic acid;alpha-Ketobutyric acid, Succinaldehydic acid;beta-Formylpropionic acid;4-Oxobutanoic acid; C4H6O3; C4H6O4-O; C3H4O2+CH2O; C4H8O4-H2O;

Target: m/z 113.0253
Hit 5 formula
# 1:C5H5O3 MW:113.0238 Obsd:113.0253 Delta:-0.0015
# 2:C3H3N3O2 MW:113.0225 Obsd:113.0253 Delta:-0.0028
# 3:H5N2O5 MW:113.0198 Obsd:113.0253 Delta:-0.0054
# 4:C1H7N1O5 MW:113.0324 Obsd:113.0253 Delta:+0.0070
# 5:C4H5N2O2 MW:113.0351 Obsd:113.0253 Delta:+0.0097
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C5H6O3, MW=114.0316 MW incl. adduct=113.0238, delta=-0.0014:
C4H4O2+CH2O; C5H8O4-H2O;
C4H6N2O2, MW=114.0429 MW incl. adduct=113.0351, delta=0.0098:
L-beta-Cyanoalanine, Muscimol, 2,5-Diketopiperazine;2,5-Dioxopiperazine;Cyclodiglycine;Diglycolyl diamide;Glycylglycine lactam; C4H6N2O2; C4H8N2O3-H2O;

Target: m/z 131.0378
Hit 3 formula
# 1:C5H7O4 MW:131.0344 Obsd:131.0378 Delta:-0.0033
# 2:C3H5N3O3 MW:131.0330 Obsd:131.0378 Delta:-0.0048
# 3:C4H7N2O3 MW:131.0456 Obsd:131.0378 Delta:+0.0078
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C5H8O4, MW=132.0422 MW incl. adduct=131.0344, delta=-0.0033:
Glutaric acid, 2-Acetolactate; C5H8O4; C5H8O3+O; C5H8O5-O; C4H6O3+CH2O; C5H10O5-H2O;
C4H8N2O3, MW=132.0534 MW incl. adduct=131.0456, delta=0.0078:
L-Asparagine; C4H8N2O3; C4H8N2O4-O;

Target: m/z 157.0101
Hit 2 formula
# 1:C4H3N3O4 MW:157.0123 Obsd:157.0101 Delta:+0.0022
# 2:C5H3N1O5 MW:157.0011 Obsd:157.0101 Delta:-0.0089
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C6H6O5, MW=158.0215 MW incl. adduct=157.0137, delta=0.0036:
4-Oxalocrotonate, Maleylacetic acid;2-Hexenedioic acid; C6H6O5; C6H6O4+O; C6H6O6-O; C6H8O6-H2O;

Target: m/z 175.0284
Hit 3 formula
# 1:C6H7O6 MW:175.0242 Obsd:175.0284 Delta:-0.0041
# 2:C4H5N3O5 MW:175.0229 Obsd:175.0284 Delta:-0.0055
# 3:C5H7N2O5 MW:175.0354 Obsd:175.0284 Delta:+0.0070
KNApSAcK candidate(s): Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da
C7H12OS2, MW=176.0329 MW incl. adduct=175.0251, delta=-0.0032:
C6H10S2+CH2O;
C6H8O6, MW=176.032 MW incl. adduct=175.0242, delta=-0.0041:
L-Ascorbic acid;L-Ascorbate; C6H8O6; C6H8O5+O; C6H8O7-O; C5H6O5+CH2O; C6H10O7-H2O;
C5H8N2O5, MW=176.0433 MW incl. adduct=175.0355, delta=0.0071:
L-alpha-Amino-gamma-oxalylaminopropionic acid, N-Carbamoyl-L-aspartate; C5H8N2O5; C5H8N2O4+O;

Target: m/z 355.0208
Hit 17 formula
# 1:C16H7N2O8 MW:355.0202 Obsd:355.0208 Delta:-0.0006
# 2:C13H9N1O11 MW:355.0175 Obsd:355.0208 Delta:-0.0033
# 3:C20H1N7O1 MW:355.0242 Obsd:355.0208 Delta:+0.0033
# 4:C21H7O6 MW:355.0242 Obsd:355.0208 Delta:+0.0033
# 5:C11H7N4O10 MW:355.0162 Obsd:355.0208 Delta:-0.0045
No hit to KNApSAcK data: Calced for deprotonated molecule [M-H]-, Delta= 0.01 Da


Molecular Formula and KNApSAcK Search for neutral losses: Delta= 0.01 Da, with CHON
Target: 355.0900 <=> 355.0208, Netral loss 0.0691
No hit to Molecular formula
Target: 355.0900 <=> 175.0284, Netral loss 180.0615
Hit 9 formula
# 1:C4H10N3O5 MW:180.0620 Obsd:180.0615 Delta:+0.0005
# 2:C6H12O6 MW:180.0633 Obsd:180.0615 Delta:+0.0018
# 3:C7H8N4O2 MW:180.0647 Obsd:180.0615 Delta:+0.0031
# 4:C13H8O1 MW:180.0575 Obsd:180.0615 Delta:-0.0039
# 5:C9H10N1O3 MW:180.0660 Obsd:180.0615 Delta:+0.0045
KNApSAcK candidate(s): Delta= 0.01 Da
C6H12O6, MW=180.0633, delta=0.0018:
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;
C7H16OS2, MW=180.0642, delta=0.0027:
C6H14S2+CH2O;
C7H8N4O2, MW=180.0647, delta=0.0032:
Theobromine, Theophylline; C7H8N4O2;
C13H8O, MW=180.0575, delta=-0.0039:
C13H8+O; C13H10O2-H2O;
C12H8N2, MW=180.0687, delta=0.0072:
C12H8N2O-O; C12H10N2O-H2O;
C8H8N2O3, MW=180.0534, delta=-0.008:
C8H8N2O2+O; C7H6N2O2+CH2O; C8H10N2O4-H2O;

Target: 355.0900 <=> 157.0101, Netral loss 198.0798
Hit 8 formula
# 1:C12H10N2O1 MW:198.0793 Obsd:198.0798 Delta:-0.0005
# 2:C10H8N5 MW:198.0779 Obsd:198.0798 Delta:-0.0019
# 3:C9H12N1O4 MW:198.0766 Obsd:198.0798 Delta:-0.0031
# 4:C7H10N4O3 MW:198.0752 Obsd:198.0798 Delta:-0.0046
# 5:C6H14O7 MW:198.0739 Obsd:198.0798 Delta:-0.0058
KNApSAcK candidate(s): Delta= 0.01 Da
C12H10N2O, MW=198.0793, delta=-0.0004:
3-(2-Methyl-5-oxazolyl)-indole;APHE 3;NSC 80793;Pimprinine;WS 30581C; C12H10N2O; C12H10N2+O; C12H12N2O2-H2O;
C7H10N4O3, MW=198.0752, delta=-0.0045:
C7H10N4O2+O;
C6H14O7, MW=198.0739, delta=-0.0058:
C6H14O6+O;
C10H14O4, MW=198.0892, delta=0.0094:
1,2-Dihydroxymint lactone, (-)-Paeonilactone A, Decarestrictin H;Decarestrictine H; C10H14O4; C10H14O3+O; C10H16O5-H2O;

Target: 355.0900 <=> 131.0378, Netral loss 224.0521
Hit 10 formula
# 1:C6H6N7O3 MW:224.0532 Obsd:224.0521 Delta:+0.0011
# 2:C7H12O8 MW:224.0532 Obsd:224.0521 Delta:+0.0011
# 3:C17H6N1 MW:224.0500 Obsd:224.0521 Delta:-0.0020
# 4:C8H8N4O4 MW:224.0545 Obsd:224.0521 Delta:+0.0023
# 5:C10H10N1O5 MW:224.0558 Obsd:224.0521 Delta:+0.0037
KNApSAcK candidate(s): Delta= 0.01 Da
C7H12O8, MW=224.0532, delta=0.0011:
C6H10O7+CH2O;
C14H8O3, MW=224.0473, delta=-0.0047:
C14H8O4-O; C14H10O4-H2O;
C9H8N2O5, MW=224.0433, delta=-0.0087:
C8H6N2O4+CH2O;

Target: 355.0900 <=> 113.0253, Netral loss 242.0646
Hit 14 formula
# 1:C8H10N4O5 MW:242.0651 Obsd:242.0646 Delta:+0.0004
# 2:C7H14O9 MW:242.0637 Obsd:242.0646 Delta:-0.0009
# 3:C6H8N7O4 MW:242.0637 Obsd:242.0646 Delta:-0.0009
# 4:C9H6N8O1 MW:242.0664 Obsd:242.0646 Delta:+0.0017
# 5:C10H12N1O6 MW:242.0664 Obsd:242.0646 Delta:+0.0017
KNApSAcK candidate(s): Delta= 0.01 Da
C13H10N2O3, MW=242.0691, delta=0.0045:
C13H10N2O4-O; C12H8N2O2+CH2O;
C14H10O4, MW=242.0579, delta=-0.0066:
Cyperaquinone, 6,2'4'-Trihydroxy-2-phenylbenzofuran;2-(2,4-Dihydroxyphenyl)-6-hydroxybenzofuran, 2,4,5,6-Tetrahydroxyphenanthrene, Moracin M;Veraphenol;6,3',5'-Trihydroxy-2-phenylbenzofuran, Microminutinin; C14H10O4; C14H10O5-O; C14H12O5-H2O;
C10H14N2O3S, MW=242.0725, delta=0.0079:
C10H14N2O4S-O;

Target: 355.0900 <=> 101.0290, Netral loss 254.061
Hit 17 formula
# 1:C18H8N1O1 MW:254.0605 Obsd:254.0610 Delta:-0.0005
# 2:C6H12N3O8 MW:254.0624 Obsd:254.0610 Delta:+0.0013
# 3:C16H6N4 MW:254.0592 Obsd:254.0610 Delta:-0.0018
# 4:C7H8N7O4 MW:254.0637 Obsd:254.0610 Delta:+0.0027
# 5:C8H14O9 MW:254.0637 Obsd:254.0610 Delta:+0.0027
KNApSAcK candidate(s): Delta= 0.01 Da
C15H10O4, MW=254.0579, delta=-0.003:
Chrysophanol, Primetin, Anhydroglycinol;3,9-Dihydroxypterocarpene, Alizarin 2-methyl ether, Digiferrugineol, 1,4-Dihydroxy-2-methylanthraquinone, Rubiadin, Chrysin;5,7-Dihydroxyflavone;5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one, 5,2'-Dihydroxyflavone, 7,
C14H10N2O3, MW=254.0691, delta=0.0081:
C14H10N2O2+O; C14H10N2O4-O;

Target: 355.0900 <=> 99.0066, Netral loss 256.0834
Hit 16 formula
# 1:C12H10N5O2 MW:256.0834 Obsd:256.0834 Delta:+0.0000
# 2:C11H14N1O6 MW:256.0821 Obsd:256.0834 Delta:-0.0012
# 3:C10H8N8O1 MW:256.0821 Obsd:256.0834 Delta:-0.0012
# 4:C14H12N2O3 MW:256.0847 Obsd:256.0834 Delta:+0.0013
# 5:C9H12N4O5 MW:256.0807 Obsd:256.0834 Delta:-0.0027
KNApSAcK candidate(s): Delta= 0.01 Da
C11H16N2O3S, MW=256.0881, delta=0.0047:
C11H16N2O4S-O;
C15H12O4, MW=256.0735, delta=-0.0098:
Hydrangenol;3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-H-2-benzopyran-1-one, Emodin anthrone;Frangula emodin anthrone, Liquiritigenin, Pinocembrin, 3,4,2'-Trihydroxychalcone, Isoliquiritigenin, 2',4',6'-Trihydroxychalcone, Lucidone, 3,7-dihydroxyflavanone,

Target: 355.0900 <=> 85.0298, Netral loss 270.0602
Hit 16 formula
# 1:C9H10N4O6 MW:270.0600 Obsd:270.0602 Delta:-0.0002
# 2:C10H6N8O2 MW:270.0613 Obsd:270.0602 Delta:+0.0011
# 3:C11H12N1O7 MW:270.0613 Obsd:270.0602 Delta:+0.0011
# 4:C8H14O10 MW:270.0586 Obsd:270.0602 Delta:-0.0015
# 5:C7H8N7O5 MW:270.0586 Obsd:270.0602 Delta:-0.0015
KNApSAcK candidate(s): Delta= 0.01 Da
C7H15N2O7P, MW=270.0616, delta=0.0014:
C7H15N2O8P-O;
C14H10N2O4, MW=270.064, delta=0.0038:
Chandrananimycin A, Chandrananimycin B, Texazone; C14H10N2O4;
C15H10O5, MW=270.0528, delta=-0.0073:
Emodin, Baicalein;Noroxylin;5,6,7-Trihydroxyflavone, Norwogonin, Genistein;Prunetol;Sophoricol;Genisteol;Differenol A;5,7,4'-Trihydroxyisoflavone, Aloe-emodin, Lucidin, Morindone, Norobtusifolin, Purpurin 1-methyl ether, 5,7,2'-Trihydroxyflavone, Apigenin;

Target: 355.0208 <=> 175.0284, Netral loss 179.9924
No hit to Molecular formula
Target: 355.0208 <=> 157.0101, Netral loss 198.0107
Hit 1 formula
# 1:C8H6O6 MW:198.0164 Obsd:198.0107 Delta:+0.0056
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 355.0208 <=> 131.0378, Netral loss 223.983
No hit to Molecular formula
Target: 355.0208 <=> 113.0253, Netral loss 241.9955
No hit to Molecular formula
Target: 355.0208 <=> 101.0290, Netral loss 253.9918
No hit to Molecular formula
Target: 355.0208 <=> 99.0066, Netral loss 256.0142
Hit 4 formula
# 1:C20H2N1 MW:256.0187 Obsd:256.0142 Delta:+0.0045
# 2:C9H6N1O8 MW:256.0093 Obsd:256.0142 Delta:-0.0049
# 3:C8H6N3O7 MW:256.0205 Obsd:256.0142 Delta:+0.0063
# 4:C10H8O8 MW:256.0219 Obsd:256.0142 Delta:+0.0076
KNApSAcK candidate(s): Delta= 0.01 Da
C6H12N2O5S2, MW=256.0187, delta=0.0045:
C6H12N2O4S2+O;

Target: 355.0208 <=> 85.0298, Netral loss 269.991
Hit 1 formula
# 1:C20N1O1 MW:269.9979 Obsd:269.9910 Delta:+0.0069
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 175.0284 <=> 157.0101, Netral loss 18.0183
Hit 1 formula
# 1:H2O1 MW:18.0105 Obsd:18.0183 Delta:-0.0077
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 175.0284 <=> 131.0378, Netral loss 43.9906
Hit 1 formula
# 1:C1O2 MW:43.9898 Obsd:43.9906 Delta:-0.0007
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 175.0284 <=> 113.0253, Netral loss 62.0031
Hit 3 formula
# 1:C4N1 MW:62.0030 Obsd:62.0031 Delta:-0.0001
# 2:C1H2O3 MW:62.0003 Obsd:62.0031 Delta:-0.0028
# 3:H2N2O2 MW:62.0116 Obsd:62.0031 Delta:+0.0084
KNApSAcK candidate(s): Delta= 0.01 Da
CH2O3, MW=62.0003, delta=-0.0027:
CH2O2+O;

Target: 175.0284 <=> 101.0290, Netral loss 73.9994
Hit 3 formula
# 1:N3O2 MW:73.9990 Obsd:73.9994 Delta:-0.0003
# 2:C2H2O3 MW:74.0003 Obsd:73.9994 Delta:+0.0009
# 3:C5N1 MW:74.0030 Obsd:73.9994 Delta:+0.0036
KNApSAcK candidate(s): Delta= 0.01 Da
C2H2O3, MW=74.0003, delta=0.0009:
Glyoxylic acid; C2H2O3; C2H2O4-O;

Target: 175.0284 <=> 99.0066, Netral loss 76.0218
Hit 4 formula
# 1:C5H2N1 MW:76.0187 Obsd:76.0218 Delta:-0.0031
# 2:C1H4N2O2 MW:76.0272 Obsd:76.0218 Delta:+0.0053
# 3:C2H4O3 MW:76.0160 Obsd:76.0218 Delta:-0.0057
# 4:H2N3O2 MW:76.0147 Obsd:76.0218 Delta:-0.0070
KNApSAcK candidate(s): Delta= 0.01 Da
CH4N2O2, MW=76.0272, delta=0.0054:
CH4N2O+O;
C2H4O3, MW=76.016, delta=-0.0057:
Glycolic acid; C2H4O3; C2H4O2+O; CH2O2+CH2O;
C6H4, MW=76.0313, delta=0.0095:
C6H6O-H2O;

Target: 175.0284 <=> 85.0298, Netral loss 89.9986
Hit 4 formula
# 1:C5N1O1 MW:89.9979 Obsd:89.9986 Delta:-0.0006
# 2:C2H2O4 MW:89.9953 Obsd:89.9986 Delta:-0.0032
# 3:N3O3 MW:89.9939 Obsd:89.9986 Delta:-0.0046
# 4:C1H2N2O3 MW:90.0065 Obsd:89.9986 Delta:+0.0079
KNApSAcK candidate(s): Delta= 0.01 Da
C2H2O4, MW=89.9953, delta=-0.0032:
Oxalic acid; C2H2O4; C2H2O3+O;

Target: 157.0101 <=> 131.0378, Netral loss 25.9722
No hit to Molecular formula
Target: 157.0101 <=> 113.0253, Netral loss 43.9847
Hit 1 formula
# 1:C1O2 MW:43.9898 Obsd:43.9847 Delta:+0.0051
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 157.0101 <=> 101.0290, Netral loss 55.9811
Hit 1 formula
# 1:C2O2 MW:55.9898 Obsd:55.9811 Delta:+0.0087
KNApSAcK candidate(s): Delta= 0.01 Da
C2O2, MW=55.9898, delta=0.0087:
C2H2O3-H2O;

Target: 157.0101 <=> 99.0066, Netral loss 58.0034
Hit 2 formula
# 1:N3O1 MW:58.0041 Obsd:58.0034 Delta:+0.0007
# 2:C2H2O2 MW:58.0054 Obsd:58.0034 Delta:+0.0020
KNApSAcK candidate(s): Delta= 0.01 Da
C2H2O2, MW=58.0054, delta=0.002:
C2H2O3-O; C2H4O3-H2O;

Target: 157.0101 <=> 85.0298, Netral loss 71.9803
Hit 1 formula
# 1:C2O3 MW:71.9847 Obsd:71.9803 Delta:+0.0044
KNApSAcK candidate(s): Delta= 0.01 Da
C2O3, MW=71.9847, delta=0.0044:
C2H2O4-H2O;

Target: 131.0378 <=> 113.0253, Netral loss 18.0125
Hit 1 formula
# 1:H2O1 MW:18.0105 Obsd:18.0125 Delta:-0.0019
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 131.0378 <=> 101.0290, Netral loss 30.0088
Hit 1 formula
# 1:C1H2O1 MW:30.0105 Obsd:30.0088 Delta:+0.0016
KNApSAcK candidate(s): Delta= 0.01 Da
CH2O, MW=30.0105, delta=0.0017:
CH2O2-O;

Target: 131.0378 <=> 99.0066, Netral loss 32.0312
Hit 2 formula
# 1:C1H4O1 MW:32.0262 Obsd:32.0312 Delta:-0.0049
# 2:H4N2 MW:32.0374 Obsd:32.0312 Delta:+0.0061
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 131.0378 <=> 85.0298, Netral loss 46.008
Hit 2 formula
# 1:C1H2O2 MW:46.0054 Obsd:46.0080 Delta:-0.0026
# 2:H2N2O1 MW:46.0167 Obsd:46.0080 Delta:+0.0086
KNApSAcK candidate(s): Delta= 0.01 Da
CH2O2, MW=46.0054, delta=-0.0025:
Formic acid; CH2O2;

Target: 113.0253 <=> 101.0290, Netral loss 11.9963
Hit 1 formula
# 1:C1 MW:12.0000 Obsd:11.9963 Delta:+0.0037
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 113.0253 <=> 99.0066, Netral loss 14.0186
Hit 1 formula
# 1:C1H2 MW:14.0156 Obsd:14.0186 Delta:-0.0030
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 113.0253 <=> 85.0298, Netral loss 27.9955
Hit 1 formula
# 1:C1O1 MW:27.9949 Obsd:27.9955 Delta:-0.0005
KNApSAcK candidate(s): Delta= 0.01 Da
CO, MW=27.9949, delta=-0.0005:
CH2O2-H2O;

Target: 101.0290 <=> 99.0066, Netral loss 2.0223
Hit 1 formula
# 1:H2 MW:2.0156 Obsd:2.0223 Delta:-0.0066
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 101.0290 <=> 85.0298, Netral loss 15.9992
Hit 1 formula
# 1:O1 MW:15.9949 Obsd:15.9992 Delta:-0.0043
No hit to KNApSAcK data: Delta= 0.01 Da

Target: 99.0066 <=> 85.0298, Netral loss 13.9768
No hit to Molecular formula
#### End of data ####