MassBank Record: MSBNK-RIKEN-PR303802
ACCESSION: MSBNK-RIKEN-PR303802
RECORD_TITLE: Corosolic acid; 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$NAME: Corosolic acid
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C30H48O4
CH$EXACT_MASS: 472.71
CH$SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
CH$IUPAC: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
CH$LINK: INCHIKEY
HFGSQOYIOKBQOW-ZSDYHTTISA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.894167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 473.3625365
PK$SPLASH: splash10-00ls-1900000000-930e72ace5dfa404fbfd
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
81.06567 202.0 202
91.05006 235.0 235
91.05563 104.0 104
92.05794 104.0 104
93.06143 98.0 98
95.08199 350.0 350
95.08758 317.0 317
105.06876 224.0 224
105.07536 93.0 93
107.0871 634.0 633
108.09127 246.0 246
109.10323 213.0 213
117.06877 137.0 137
119.07815 104.0 104
119.086 814.0 813
121.10387 459.0 459
121.11089 137.0 137
125.08968 126.0 126
129.06639 148.0 148
131.08572 568.0 567
132.0892 98.0 98
133.10194 1000.0 999
135.11066 257.0 257
135.11821 257.0 257
143.08786 142.0 142
144.09567 109.0 109
147.11839 650.0 649
148.11696 240.0 240
149.09541 93.0 93
149.14461 98.0 98
150.14163 93.0 93
152.11403 137.0 137
153.06934 93.0 93
158.10413 131.0 131
159.11473 197.0 197
161.11195 142.0 142
161.13327 344.0 344
164.1131 169.0 169
165.1221 153.0 153
171.12234 93.0 93
173.83638 109.0 109
177.15794 355.0 355
177.17114 262.0 262
187.1496 137.0 137
189.15666 230.0 230
189.16946 164.0 164
201.15753 153.0 153
201.17044 131.0 131
203.15919 115.0 115
203.18834 230.0 230
213.1566 109.0 109
230.20131 93.0 93
//