ACCESSION: MSBNK-Washington_State_Univ-BML00599
RECORD_TITLE: Ginkgolide B; LC-ESI-QTOF; MS2; CE 40 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 0.729

CH$NAME: Ginkgolide B
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₄O₁₀
CH$EXACT_MASS: 424.136947
CH$SMILES: CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O
CH$IUPAC: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
CH$LINK: CAS 99796-69-7
CH$LINK: CHEMSPIDER 58739
CH$LINK: PUBCHEM CID:65243
CH$LINK: INCHIKEY SQOJOAFXDQDRGF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 5.383
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 125
MS$FOCUSED_ION: PRECURSOR_M/Z 423.1296
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0930000000-b50474afac91ca4d0eaa
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  125.024 4362 999
  125.0578 189 43
  125.0722 48 11
  125.0985 84 19
  125.1288 46 11
  125.5239 26 6
  127.0356 34 8
  133.0668 24 5
  137.0647 41 9
  139.0371 28 6
  141.0176 433 99
  141.0488 27 6
  143.033 116 27
  146.0389 34 8
  147.0456 107 25
  147.1167 30 7
  149.0579 119 27
  149.0981 88 20
  151.1092 41 9
  152.6519 33 8
  154.0216 63 14
  157.0668 33 8
  158.0703 43 10
  162.0256 25 6
  163.1128 48 11
  165.0572 110 25
  165.1224 75 17
  167.0323 42 10
  169.068 35 8
  174.0314 196 45
  174.0667 31 7
  175.0406 219 50
  175.0775 52 12
  175.1097 40 9
  176.9853 29 7
  177.0896 46 11
  177.1306 102 23
  179.1068 378 87
  181.1248 69 16
  181.1563 32 7
  181.616 24 5
  184.0554 25 6
  185.0687 33 8
  186.0664 102 23
  187.1419 63 14
  187.1598 59 14
  189.0565 73 17
  191.113 67 15
  191.9454 33 8
  195.1345 28 6
  197.1316 45 10
  201.0105 24 5
  201.1294 56 13
  204.0814 26 6
  204.1174 153 35
  205.1473 34 8
  207.1038 158 36
  209.1145 38 9
  213.1367 24 5
  215.1453 197 45
  215.1897 24 5
  217.4232 33 8
  219.1445 24 5
  221.1088 32 7
  230.0615 53 12
  231.0988 76 17
  231.139 138 32
  232.1121 143 33
  232.1411 29 7
  233.1207 27 6
  233.1589 134 31
  235.1254 33 8
  240.5909 32 7
  243.139 161 37
  244.1109 31 7
  245.112 37 8
  246.1253 31 7
  247.1359 201 46
  249.1109 122 28
  249.1595 43 10
  259.1322 154 35
  261.1522 104 24
  263.1244 69 16
  269.1242 38 9
  271.1415 30 7
  272.1115 52 12
  275.1254 45 10
  277.1427 79 18
  287.1306 190 44
  291.1208 26 6
  367.1442 65 15
//