ACCESSION: MSBNK-RIKEN-PR310391
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: Annotation level-1

CH$NAME: Maslinic acid
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₀H₄₈O₄
CH$EXACT_MASS: 472.71
CH$SMILES: CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O
CH$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)
CH$LINK: INCHIKEY MDZKJHQSJHYOHJ-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 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 9.77
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 473.36254

PK$SPLASH: splash10-0ab9-0431900000-bd7e483e760fc8ccc180
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  71.06963 24.0 77
  107.08249 20.0 64
  121.10465 27.0 87
  123.10526 24.0 77
  133.10515 47.0 151
  135.1165 20.0 64
  137.13234 17.0 55
  147.11588 23.0 74
  147.12146 18.0 58
  149.12863 18.0 58
  161.13533 61.0 196
  163.14793 44.0 141
  164.15503 24.0 77
  173.12798 19.0 61
  175.13443 23.0 74
  175.14763 20.0 64
  177.16472 45.0 145
  178.15854 27.0 87
  185.13341 20.0 64
  187.14854 40.0 128
  189.1628 32.0 103
  189.1687 66.0 212
  191.18356 37.0 119
  192.19316 20.0 64
  193.16087 36.0 116
  201.16898 18.0 58
  203.16878 28.0 90
  203.179 82.0 263
  203.19046 32.0 103
  204.18051 24.0 77
  204.1913 22.0 71
  205.1539 19.0 61
  205.16736 37.0 119
  205.19719 36.0 116
  206.15448 20.0 64
  207.17291 61.0 196
  207.18587 37.0 119
  208.18057 41.0 132
  216.17879 21.0 67
  222.19405 23.0 74
  231.17532 28.0 90
  233.19249 21.0 67
  247.16046 17.0 55
  267.17273 20.0 64
  324.28058 24.0 77
  349.28433 25.0 80
  375.46722 22.0 71
  381.34262 22.0 71
  391.33182 21.0 67
  392.33908 57.0 183
  409.33063 59.0 190
  409.34772 311.0 999
  409.35947 88.0 283
  410.34534 53.0 170
  410.36133 93.0 299
  410.37891 17.0 55
  411.32861 19.0 61
  411.36859 49.0 157
  412.34894 29.0 93
  427.36331 38.0 122
  437.32886 117.0 376
  437.35199 44.0 141
  438.34506 18.0 58
  439.32047 18.0 58
  439.35138 20.0 64
  439.36945 22.0 71
  455.33713 36.0 116
  455.36435 45.0 145
  473.34592 100.0 321
  473.36807 192.0 617
//