MassBank Record: MSBNK-Washington_State_Univ-BML00631
ACCESSION: MSBNK-Washington_State_Univ-BML00631
RECORD_TITLE: Ginkgolide A; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.712
CH$NAME: Ginkgolide A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H24O9
CH$EXACT_MASS: 408.142032
CH$SMILES: CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O
CH$IUPAC: InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
CH$LINK: CAS
15291-75-5
CH$LINK: CHEMSPIDER
103096
CH$LINK: PUBCHEM
CID:115221
CH$LINK: INCHIKEY
FPUXKXIZEIDQKW-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.255
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 351
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1347
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zfr-0298100000-3d22ac14c304a6a2cd3c
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
109.3305 25 40
132.2706 23 37
135.0806 24 39
136.8503 24 39
149.0232 22 36
152.7737 30 48
156.0415 26 42
159.8915 23 37
164.0838 30 48
172.094 26 42
187.4642 27 44
191.1447 21 34
203.0998 29 47
205.1331 35 56
205.1577 40 65
216.1088 47 76
217.1318 35 56
217.1586 49 79
229.1589 74 119
229.1697 31 50
230.0676 22 36
230.8509 29 47
231.1389 22 36
233.1195 39 63
235.1339 28 45
235.1722 44 71
245.112 27 44
245.1514 66 107
245.1648 52 84
247.1662 36 58
255.1394 81 131
257.1487 53 86
260.1101 66 107
263.1695 41 66
271.1366 76 123
273.1457 97 157
275.1635 56 90
277.1374 36 58
289.1522 78 126
301.1393 51 82
307.149 99 160
317.1261 22 36
319.1074 21 34
326.5422 22 36
333.1353 125 202
333.1615 39 63
335.1333 24 39
335.158 47 76
351.1416 619 999
351.1813 47 76
351.2297 20 32
354.1596 24 39
363.1434 77 124
367.6836 20 32
407.1306 146 236
//