MassBank Record: MSBNK-RIKEN-PR308769
ACCESSION: MSBNK-RIKEN-PR308769
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: Annotation level-1
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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 5.34
AC$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$FOCUSED_ION: PRECURSOR_M/Z 423.12967
PK$SPLASH: splash10-014i-0329200000-efb92b746649ff88b2a8
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
69.03618 27.0 6
72.98952 79.0 18
73.03197 24.0 6
87.04194 18.0 4
97.0249 18.0 4
97.03149 21.0 5
113.02342 680.0 159
114.02158 21.0 5
115.03172 21.0 5
122.03697 20.0 5
125.02368 1037.0 242
126.02319 63.0 15
126.03035 52.0 12
129.01677 20.0 5
141.01132 22.0 5
141.01976 88.0 21
142.02301 20.0 5
143.02827 19.0 4
143.03986 18.0 4
147.0403 39.0 9
149.05586 56.0 13
157.06827 19.0 4
160.05087 25.0 6
165.12276 18.0 4
175.02913 19.0 4
175.04889 18.0 4
175.07005 20.0 5
179.1033 24.0 6
179.11502 21.0 5
181.1227 18.0 4
186.96085 27.0 6
187.11119 43.0 10
190.05688 20.0 5
193.1201 20.0 5
204.11366 47.0 11
206.12984 18.0 4
207.09961 25.0 6
208.11269 25.0 6
209.03973 18.0 4
209.14563 23.0 5
215.14827 72.0 17
216.14282 21.0 5
216.15269 20.0 5
217.1572 27.0 6
218.12782 18.0 4
219.09296 38.0 9
229.11761 18.0 4
231.10568 20.0 5
231.13031 49.0 11
232.10051 22.0 5
232.12125 63.0 15
233.15884 24.0 6
235.53044 18.0 4
243.13521 92.0 21
243.14995 39.0 9
244.14673 20.0 5
245.12526 24.0 6
249.10138 21.0 5
250.11533 20.0 5
251.19514 20.0 5
251.26715 22.0 5
254.11021 31.0 7
259.12646 20.0 5
260.099 45.0 11
261.15079 129.0 30
262.14404 42.0 10
263.12555 52.0 12
263.15381 18.0 4
275.12903 20.0 5
277.1456 21.0 5
281.09549 20.0 5
282.09872 24.0 6
287.11642 48.0 11
287.13034 19.0 4
288.13068 19.0 4
288.87024 24.0 6
293.14804 23.0 5
297.42465 18.0 4
305.14206 83.0 19
307.11713 42.0 10
307.44116 18.0 4
323.16318 29.0 7
349.12155 65.0 15
349.13812 128.0 30
350.12677 18.0 4
367.13882 4277.0 999
368.14105 1045.0 244
369.1499 115.0 27
370.1517 18.0 4
379.13376 18.0 4
385.34216 20.0 5
395.1254 98.0 23
395.14719 43.0 10
396.1217 18.0 4
396.1423 25.0 6
396.5033 20.0 5
408.99176 21.0 5
423.12857 1593.0 372
//