MassBank Record: MSBNK-RIKEN-PR307738
ACCESSION: MSBNK-RIKEN-PR307738
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: splash10-03fs-3910000000-dec30006023cb35cd025
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
69.03218 273.0 273
70.04067 32.0 32
71.04594 31.0 31
73.02837 75.0 75
79.32269 32.0 32
81.03566 34.0 34
85.02548 144.0 144
86.02954 31.0 31
96.02029 31.0 31
96.05026 46.0 46
97.02786 312.0 312
97.48544 31.0 31
109.0303 68.0 68
113.02264 1000.0 999
120.04784 46.0 46
121.02512 46.0 46
121.03363 39.0 39
122.03453 31.0 31
125.02316 732.0 731
126.02671 31.0 31
137.02242 32.0 32
137.0542 36.0 36
139.03363 31.0 31
145.02466 32.0 32
146.03709 31.0 31
147.04607 217.0 217
148.04057 31.0 31
149.02902 31.0 31
149.06299 39.0 39
151.10687 31.0 31
157.06514 31.0 31
163.11307 42.0 42
164.05392 61.0 61
165.12077 34.0 34
171.12166 37.0 37
174.04164 42.0 42
177.00893 34.0 34
178.08771 31.0 31
181.11691 37.0 37
185.06216 44.0 44
186.06479 36.0 36
190.06976 36.0 36
201.05214 32.0 32
203.14255 34.0 34
204.12126 36.0 36
207.09607 34.0 34
209.12143 44.0 44
212.04251 90.0 90
221.15247 31.0 31
230.0535 59.0 59
231.13589 42.0 42
247.12393 39.0 39
308.10846 48.0 48
319.13757 37.0 37
386.60907 31.0 31
//
system version 2.2.6-SNAPSHOT