ACCESSION: MSBNK-RIKEN-PR307703
RECORD_TITLE: Ginkgolide B; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Ginkgolide B
CH$COMPOUND_CLASS: Ginkgolides and bilobalides
CH$FORMULA: C₂₀H₂₄O₁₀
CH$EXACT_MASS: 424.402
CH$SMILES: CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
CH$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: INCHIKEY SQOJOAFXDQDRGF-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.343283
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 423.12967054783

PK$SPLASH: splash10-03fr-2910000000-f38c1c05a3361b74bcea
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  57.0304 34.0 34
  69.0315 266.0 266
  71.04991 64.0 64
  72.99287 152.0 152
  73.02625 36.0 36
  85.02241 26.0 26
  85.02843 47.0 47
  93.03452 26.0 26
  93.06976 29.0 29
  95.05029 29.0 29
  97.02817 305.0 305
  106.04369 50.0 50
  107.04636 36.0 36
  109.02754 54.0 54
  113.0223 1000.0 999
  114.02874 32.0 32
  121.03204 36.0 36
  121.05671 28.0 28
  121.06541 72.0 72
  122.03912 32.0 32
  124.02261 44.0 44
  125.02358 561.0 560
  126.02974 89.0 89
  127.03072 66.0 66
  132.05235 26.0 26
  132.06235 48.0 48
  133.06236 57.0 57
  135.03906 35.0 35
  141.019 29.0 29
  142.02689 41.0 41
  143.03299 29.0 29
  145.02548 34.0 34
  147.03734 41.0 41
  147.04504 64.0 64
  149.01909 28.0 28
  149.05864 66.0 66
  151.10677 29.0 29
  151.11699 63.0 63
  153.13388 35.0 35
  159.08562 29.0 29
  161.06523 26.0 26
  174.06454 32.0 32
  175.03218 64.0 64
  175.04227 57.0 57
  175.07214 29.0 29
  184.06038 50.0 50
  185.0571 29.0 29
  186.06517 26.0 26
  186.09608 34.0 34
  188.08299 29.0 29
  188.15063 31.0 31
  191.03795 26.0 26
  191.11 32.0 32
  191.14076 31.0 31
  198.02664 39.0 39
  201.12863 28.0 28
  202.06111 35.0 35
  203.10173 35.0 35
  204.10945 26.0 26
  207.09839 29.0 29
  212.06279 29.0 29
  216.10562 29.0 29
  218.0894 26.0 26
  229.1254 35.0 35
  233.14417 28.0 28
  247.12926 39.0 39
  259.12888 42.0 42
//