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MassBank Record: MSBNK-RIKEN-PR303814

Maslinic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR303814
RECORD_TITLE: Maslinic 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$NAME: Maslinic acid
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C30H48O4
CH$EXACT_MASS: 472.71
CH$SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
CH$IUPAC: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1
CH$LINK: INCHIKEY MDZKJHQSJHYOHJ-LLICELPBSA-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 9.771733
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$SPLASH: splash10-052b-0900000000-c276979fd367dd1acf16
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.05228 121.0 121
  81.06708 106.0 106
  93.07102 232.0 232
  95.07835 101.0 101
  105.06613 283.0 283
  105.07317 172.0 172
  106.08028 96.0 96
  107.08072 308.0 308
  107.08905 232.0 232
  109.10473 101.0 101
  119.0866 545.0 544
  121.10089 86.0 86
  121.1088 101.0 101
  122.09293 136.0 136
  125.10072 167.0 167
  133.09613 273.0 273
  133.11473 86.0 86
  134.10971 141.0 141
  135.11542 182.0 182
  136.11908 258.0 258
  138.13928 126.0 126
  145.09088 111.0 111
  145.10513 429.0 429
  147.11841 1000.0 999
  149.08363 136.0 136
  159.10686 126.0 126
  161.13148 217.0 217
  163.15111 101.0 101
  164.08105 106.0 106
  173.12961 91.0 91
  174.13963 91.0 91
  175.14865 273.0 273
  177.13014 86.0 86
  177.16484 232.0 232
  189.16243 172.0 172
  201.15462 86.0 86
  203.1855 86.0 86
  204.19177 141.0 141
  205.15602 96.0 96
  216.18291 212.0 212
//

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