MassBank Record: MSBNK-RIKEN-PR310459
ACCESSION: MSBNK-RIKEN-PR310459
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.36
AC$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$FOCUSED_ION: PRECURSOR_M/Z 425.14422
PK$SPLASH: splash10-004i-0396800000-32d3ca62ab9a3f887b37
PK$NUM_PEAK: 276
PK$PEAK: m/z int. rel.int.
55.05659 18.0 5
69.06559 20.0 6
74.66629 18.0 5
83.0108 17.0 5
105.07487 20.0 6
109.03346 37.0 10
113.09183 18.0 5
121.06905 27.0 7
121.81543 34.0 9
127.04942 17.0 5
127.07694 20.0 6
129.06862 17.0 5
131.04967 20.0 6
137.02167 23.0 6
145.05042 17.0 5
145.10597 20.0 6
146.10712 17.0 5
147.07867 38.0 11
149.06311 19.0 5
153.63832 35.0 10
156.0632 18.0 5
157.09901 87.0 24
159.08215 44.0 12
159.1207 19.0 5
160.08514 17.0 5
160.12315 18.0 5
163.05629 20.0 6
163.1181 31.0 9
165.09875 20.0 6
167.0249 17.0 5
169.05965 17.0 5
169.10556 60.0 17
173.05247 20.0 6
174.03534 29.0 8
177.0461 59.0 16
177.08557 20.0 6
178.0766 30.0 8
179.07758 17.0 5
182.10396 39.0 11
183.09102 24.0 7
185.06773 24.0 7
185.093 87.0 24
185.15002 19.0 5
187.03473 28.0 8
187.12523 26.0 7
189.08562 22.0 6
189.09642 20.0 6
189.12843 38.0 11
190.08922 18.0 5
191.03214 17.0 5
191.04041 27.0 7
191.11481 21.0 6
192.02623 17.0 5
192.03787 22.0 6
192.08266 26.0 7
193.05531 20.0 6
195.07239 17.0 5
196.12411 40.0 11
197.10034 39.0 11
197.13237 20.0 6
198.1021 19.0 5
199.03609 18.0 5
199.07994 47.0 13
199.11349 18.0 5
200.06873 29.0 8
200.12372 22.0 6
201.0144 24.0 7
201.03755 20.0 6
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201.09273 80.0 22
203.07498 23.0 6
204.12123 21.0 6
205.09828 20.0 6
205.10768 18.0 5
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207.03615 21.0 6
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207.16425 27.0 7
209.14139 25.0 7
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212.06898 43.0 12
213.04787 20.0 6
213.08438 52.0 14
213.09674 46.0 13
214.23119 20.0 6
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215.06589 20.0 6
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215.10817 36.0 10
216.08618 26.0 7
216.1176 20.0 6
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219.02641 46.0 13
219.06456 18.0 5
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222.15892 22.0 6
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225.09251 17.0 5
225.11867 37.0 10
225.13693 32.0 9
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227.10266 54.0 15
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229.04866 35.0 10
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242.09329 18.0 5
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243.06213 18.0 5
244.09805 20.0 6
244.11035 20.0 6
245.0168 29.0 8
245.03564 24.0 7
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245.09969 20.0 6
245.12186 17.0 5
246.10947 20.0 6
246.16594 20.0 6
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251.10757 17.0 5
253.08963 46.0 13
253.11288 44.0 12
253.12418 68.0 19
254.12743 22.0 6
255.02356 23.0 6
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255.11195 17.0 5
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256.07507 37.0 10
256.15228 27.0 7
257.0762 48.0 13
257.08981 40.0 11
257.10269 20.0 6
259.06522 22.0 6
259.08621 81.0 22
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265.07135 17.0 5
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273.06607 43.0 12
273.11819 33.0 9
273.14764 17.0 5
275.08804 105.0 29
275.11288 17.0 5
276.1011 19.0 5
279.05392 17.0 5
279.0983 79.0 22
281.08093 19.0 5
281.12558 17.0 5
282.12775 40.0 11
283.09305 25.0 7
283.11978 46.0 13
283.13211 19.0 5
285.11295 40.0 11
286.08109 17.0 5
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287.12277 24.0 7
287.13199 48.0 13
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293.11871 17.0 5
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297.06815 34.0 9
297.11578 17.0 5
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298.09879 32.0 9
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299.1312 82.0 23
300.13193 20.0 6
301.0314 34.0 9
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303.16519 25.0 7
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305.10193 166.0 46
305.11603 84.0 23
306.11627 66.0 18
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312.3924 18.0 5
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342.19049 17.0 5
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345.1377 79.0 22
345.14899 20.0 6
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351.14334 32.0 9
353.10651 58.0 16
361.05487 18.0 5
361.07144 19.0 5
361.10953 55.0 15
361.13251 604.0 168
362.12744 35.0 10
362.14667 30.0 8
363.12402 19.0 5
363.1347 34.0 9
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371.31512 17.0 5
379.15262 35.0 10
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389.13358 115.0 32
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425.11203 61.0 17
425.14426 3598.0 999
425.26428 17.0 5
//