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MassBank Record: BML00631

Ginkgolide A; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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