ACCESSION: MSBNK-RIKEN-PR303818
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$SPLASH: splash10-0a4i-0340900000-73ea4af53ad6dafb3515
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  97.09187 38.0 38
  107.08638 131.0 131
  119.08273 77.0 77
  123.11967 38.0 38
  133.10112 40.0 40
  133.10725 51.0 51
  135.1172 38.0 38
  147.11241 73.0 73
  151.13673 49.0 49
  160.10558 66.0 66
  163.14139 84.0 84
  163.15057 55.0 55
  164.1519 46.0 46
  171.11177 46.0 46
  175.14572 58.0 58
  177.15764 46.0 46
  177.16772 40.0 40
  189.1474 38.0 38
  189.15852 53.0 53
  189.16974 119.0 119
  190.16252 40.0 40
  191.1769 60.0 60
  201.1655 97.0 97
  203.16989 153.0 153
  203.17923 414.0 414
  203.19174 71.0 71
  204.1832 97.0 97
  205.16098 290.0 290
  206.16463 44.0 44
  207.17413 206.0 206
  220.12651 53.0 53
  223.16824 40.0 40
  229.19743 44.0 44
  235.16422 60.0 60
  235.21356 62.0 62
  243.21599 49.0 49
  249.18669 91.0 91
  259.3147 46.0 46
  321.25079 42.0 42
  381.37167 55.0 55
  383.37445 44.0 44
  389.30997 73.0 73
  391.34558 64.0 64
  392.33115 53.0 53
  409.26425 73.0 73
  409.34589 1000.0 999
  409.36108 206.0 206
  410.33447 84.0 84
  410.35156 219.0 219
  411.36578 80.0 80
  412.34042 40.0 40
  412.36252 122.0 122
  425.35208 51.0 51
  427.35663 142.0 142
  429.34991 44.0 44
  430.34189 40.0 40
  437.34726 204.0 204
  438.05432 53.0 53
  438.33908 46.0 46
  438.3587 44.0 44
  455.33813 144.0 144
  455.35803 133.0 133
  456.34818 124.0 124
  457.35828 55.0 55
  458.71094 38.0 38
  473.36838 489.0 489
//