Molecules in the Library

Name Sum Formula Exact Mass Pubchem ID Spectra Count Tags [M-H]- [M+Cl]- [M-H2O-H]- [M+CH2O2-H]- [M-H2O+H]+ [M+H]+ [M+Na]+ [M+NH4]+ [M+CH3OH+H]+ [M+K]+
PHENYLETHANOLAMINE C8H11NO 137.08406 1000 1 - 136.07679 172.05347 118.06622 None 120.08078 138.09134 160.07328 155.11789 170.11756 176.04722
PHENETHYLAMINE C8H11N 121.08915 1001 1 - 120.08187 156.05855 -1.00000 None -1.00000 122.09643 144.07837 139.12297 154.12264 160.05231
HOMOCYSTINE C8H16N2O4S2 268.05515 10010 2 - 267.04787 303.02455 249.03731 None 251.05186 269.06243 291.04437 286.08897 301.08864 307.01831
PHOSPHO(ENOL)PYRUVIC ACID C3H5O6P 167.98237 1005 1 - 166.97510 202.95178 148.96453 None 150.97909 168.98965 190.97160 186.01620 201.01587 206.94553
PHOSPHOCHOLINE C5H14NO4P 183.06604 1014 2 - 182.05877 218.03545 164.04820 None 166.06276 184.07332 206.05527 201.09987 216.09954 222.02920
GLYCOCHOLATE C26H43NO6 465.30904 10140 4 - 464.30176 500.27844 446.29120 None 448.30575 466.31631 488.29826 483.34286 498.34253 504.27220
ETHANOLAMINE PHOSPHATE C2H8NO4P 141.01909 1015 1 - 140.01182 175.98850 122.00125 None 124.01581 142.02637 164.00832 159.05292 174.05259 179.98225
PICOLINIC ACID C6H5NO2 123.03203 1018 1 - 122.02475 158.00143 104.01419 None 106.02874 124.03930 146.02125 141.06585 156.06552 161.99519
3-HYDROXYBENZYL ALCOHOL C7H8O2 124.05243 102 1 - 123.04515 159.02183 105.03459 None 107.04914 125.05971 147.04165 142.08626 157.08592 163.01559
4-QUINOLINECARBOXYLIC ACID C10H7NO2 173.04768 10243 3 - 172.04040 208.01708 154.02984 None 156.04439 174.05495 196.03690 191.08150 206.08117 212.01084
2,4-DIHYDROXYPTERIDINE C6H4N4O2 164.03343 10250 2 - 163.02615 199.00283 145.01558 None 147.03014 165.04070 187.02265 182.06725 197.06692 202.99658
DL-5-HYDROXYLYSINE C6H14N2O3 162.10044 1029 3 - 161.09317 197.06984 143.08260 None 145.09715 163.10772 185.08966 180.13427 195.13393 201.06360
MEVALOLACTONE C6H10O3 130.06299 10428 2 - 129.05572 165.03240 111.04515 None 113.05971 131.07027 153.05221 148.09682 163.09649 169.02615
PURINE C5H4N4 120.04360 1044 2 - 119.03632 155.01300 -1.00000 None -1.00000 121.05087 143.03282 138.07742 153.07709 159.00675
SUBERIC ACID C8H14O4 174.08921 10457 4 - 173.08193 209.05861 155.07137 None 157.08592 175.09649 197.07843 192.12303 207.12270 213.05237
HEPTADECANOATE C17H34O2 270.25588 10465 2 - 269.24860 305.22528 251.23804 None 253.25259 271.26316 293.24510 288.28971 303.28937 309.21904
Arachidic acid C20H40O2 312.30283 10467 2 - 311.29555 347.27223 293.28499 None 295.29954 313.31011 335.29205 330.33666 345.33632 351.26599
PYRIDOXAL C8H9NO3 167.05824 1050 3 - 166.05097 202.02764 148.04040 None 150.05495 168.06552 190.04746 185.09207 200.09173 206.02140
SELENOMETHIONINE C5H11NO2Se 196.99550 105024 2 - 195.98822 231.96490 177.97766 None 179.99221 198.00278 219.98472 215.02933 230.02899 235.95866
PYRIDOXAL 5'-PHOSPHATE C8H12NO7P 265.03514 1051 3 - 264.02786 300.00454 246.01730 None 248.03185 266.04242 288.02436 283.06896 298.06863 303.99830
PYRIDOXAMINE C8H12N2O2 168.08988 1052 4 - 167.08260 203.05928 149.07204 None 151.08659 169.09715 191.07910 186.12370 201.12337 207.05304
PYRIDOXINE C8H11NO3 169.07389 1054 2 - 168.06662 204.04329 150.05605 None 152.07060 170.08117 192.06311 187.10772 202.10738 208.03705
O-PHOSPHO-DL-SERINE C3H8NO6P 185.00892 106 2 - 184.00165 219.97833 165.99108 None 168.00564 186.01620 207.99814 203.04275 218.04242 223.97208
PYRUVATE C3H4O3 88.01604 1060 2 - 87.00877 122.98545 68.99820 None 71.01276 89.02332 111.00526 106.04987 121.04954 126.97920
PYRIDINE-2,3-DICARBOXYLATE C7H5NO4 167.02186 1066 1 - 166.01458 201.99126 148.00402 None 150.01857 168.02913 190.01108 185.05568 200.05535 205.98502
435 molecule(s) with at least one fragmentation spectrum