MassBank Record: MSBNK-RIKEN-PR303825
ACCESSION: MSBNK-RIKEN-PR303825
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$SMILES: C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O
CH$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/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1
CH$LINK: INCHIKEY
SQOJOAFXDQDRGF-MMQTXUMRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.359533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 425.1442234
PK$SPLASH: splash10-0aor-0910000000-7c24baf4a1d7d1752594
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
59.05183 77.0 77
63.25972 109.0 109
69.07188 177.0 177
78.70854 73.0 73
79.73487 145.0 145
81.07079 185.0 185
83.00754 97.0 97
83.01334 81.0 81
85.02785 93.0 93
91.05078 101.0 101
91.05753 310.0 310
95.08894 69.0 69
97.03178 73.0 73
101.02164 133.0 133
105.07247 310.0 310
108.04958 125.0 125
108.08395 69.0 69
109.06757 73.0 73
109.0969 69.0 69
112.0878 81.0 81
115.05064 310.0 310
116.06323 121.0 121
117.02429 89.0 89
117.03255 73.0 73
117.06961 81.0 81
118.0442 73.0 73
119.07206 89.0 89
119.08414 97.0 97
120.05856 69.0 69
120.09461 69.0 69
122.03593 109.0 109
123.02068 69.0 69
125.01934 93.0 93
128.04778 73.0 73
128.06075 121.0 121
128.06676 77.0 77
129.06929 69.0 69
131.05515 69.0 69
131.06456 69.0 69
131.08253 161.0 161
132.06801 81.0 81
133.02783 101.0 101
133.06116 101.0 101
133.06773 194.0 194
134.07083 133.0 133
135.0416 157.0 157
135.0509 133.0 133
141.06183 85.0 85
141.06911 73.0 73
142.07448 149.0 149
142.08214 181.0 181
143.02734 69.0 69
143.08492 81.0 81
144.09293 185.0 185
144.09998 101.0 101
145.07076 97.0 97
145.10039 93.0 93
147.08174 141.0 141
149.09108 93.0 93
151.04134 69.0 69
153.07497 81.0 81
154.07162 81.0 81
154.07921 77.0 77
155.05368 69.0 69
155.08521 1000.0 999
156.06198 85.0 85
156.09962 93.0 93
157.00151 93.0 93
157.03207 69.0 69
157.07338 97.0 97
157.10281 435.0 435
157.39693 93.0 93
158.11121 73.0 73
159.04797 161.0 161
159.06578 81.0 81
159.07817 85.0 85
161.06036 81.0 81
162.03336 117.0 117
165.05841 89.0 89
165.07295 722.0 721
166.06956 133.0 133
167.077 81.0 81
167.08832 198.0 198
168.08766 93.0 93
169.06535 137.0 137
169.07399 97.0 97
169.09801 149.0 149
170.06462 85.0 85
171.04288 81.0 81
171.08664 105.0 105
172.06218 89.0 89
173.06308 145.0 145
173.09189 242.0 242
173.09888 165.0 165
174.03181 81.0 81
174.07544 109.0 109
175.0295 105.0 105
175.03609 109.0 109
175.04677 97.0 97
175.07365 101.0 101
177.01349 81.0 81
177.05704 81.0 81
178.06915 109.0 109
179.08453 230.0 230
180.09543 448.0 448
181.09746 113.0 113
182.08072 77.0 77
182.11095 69.0 69
183.07408 347.0 347
183.12061 69.0 69
184.08264 137.0 137
184.09074 81.0 81
185.05754 85.0 85
185.10191 101.0 101
186.0961 73.0 73
187.101 73.0 73
188.04745 81.0 81
188.08899 73.0 73
189.04799 81.0 81
189.05489 77.0 77
191.03162 435.0 435
192.07455 69.0 69
192.09166 81.0 81
192.09995 93.0 93
193.02808 93.0 93
193.04266 81.0 81
193.10052 73.0 73
194.09492 81.0 81
194.11237 101.0 101
195.07544 77.0 77
195.08241 81.0 81
195.10194 73.0 73
196.08742 121.0 121
197.0668 89.0 89
197.09596 206.0 206
197.10179 93.0 93
199.03938 93.0 93
199.07124 89.0 89
201.08301 69.0 69
202.06177 69.0 69
203.03502 113.0 113
205.05327 81.0 81
205.10413 69.0 69
208.08076 97.0 97
209.0976 141.0 141
210.07791 97.0 97
210.08769 145.0 145
211.0611 69.0 69
211.10101 81.0 81
212.03029 73.0 73
213.05138 77.0 77
215.02711 69.0 69
215.08182 153.0 153
215.10915 185.0 185
216.07591 73.0 73
220.08875 129.0 129
223.07703 77.0 77
226.05359 105.0 105
226.68745 97.0 97
227.04916 81.0 81
227.07391 109.0 109
229.08511 85.0 85
229.09544 77.0 77
230.07744 93.0 93
237.07941 73.0 73
241.12065 81.0 81
243.09904 73.0 73
247.04475 69.0 69
253.08197 73.0 73
269.12433 85.0 85
271.06088 93.0 93
273.09189 89.0 89
279.03473 97.0 97
//