MassBank Record: MSBNK-RIKEN-PR303786
ACCESSION: MSBNK-RIKEN-PR303786
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: splash10-052s-1900000000-3f7ebc52d5c16cd4d44a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
69.07049 103.0 103
83.06859 114.0 114
85.07066 194.0 194
85.10584 120.0 120
89.10535 143.0 143
91.05138 114.0 114
93.05388 131.0 131
95.08516 280.0 280
95.09197 97.0 97
96.08823 143.0 143
97.09599 280.0 280
105.0678 143.0 143
105.07478 217.0 217
106.06734 160.0 160
107.08881 1000.0 999
108.09163 114.0 114
109.10438 97.0 97
110.10271 126.0 126
119.08418 217.0 217
119.09129 234.0 234
121.09868 154.0 154
123.0808 114.0 114
124.12015 131.0 131
131.08229 97.0 97
133.09999 366.0 366
133.10712 171.0 171
135.1154 651.0 650
136.08344 103.0 103
144.09705 154.0 154
145.10014 234.0 234
147.12321 103.0 103
149.05286 126.0 126
149.0975 143.0 143
155.08315 97.0 97
159.11264 166.0 166
161.13043 143.0 143
163.11198 423.0 423
174.13828 114.0 114
175.14867 274.0 274
177.04498 97.0 97
177.15767 246.0 246
177.16479 246.0 246
187.1451 114.0 114
187.15901 109.0 109
188.14659 246.0 246
189.15939 434.0 434
189.16843 114.0 114
191.17982 263.0 263
203.17522 240.0 240
204.1739 131.0 131
204.18423 103.0 103
205.1555 114.0 114
241.19748 103.0 103
281.10934 131.0 131
//