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MassBank Record: BML00627

Ginkgolide A; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00627
RECORD_TITLE: Ginkgolide A; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-0udi-0009200000-a0df87e8fb159c168558
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  277.0995 21 14
  289.1473 26 17
  291.1494 27 18
  301.1531 46 31
  307.1414 38 26
  317.1308 36 24
  319.1555 143 96
  333.1339 63 42
  333.1609 22 15
  335.1505 152 102
  351.1438 1487 999
  351.2007 83 56
  363.144 206 138
  379.1447 117 79
  407.1343 680 457
//

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