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MassBank Record: MSBNK-RIKEN-PR303837

Maslinic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR303837
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$SPLASH: splash10-0udr-0971100000-10d85bb46010be73fb8e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  93.07096 43.0 43
  95.08321 105.0 105
  98.07159 69.0 69
  107.08492 48.0 48
  109.10237 61.0 61
  109.11391 46.0 46
  119.08769 105.0 105
  120.20555 56.0 56
  121.08392 56.0 56
  123.11667 46.0 46
  129.60979 51.0 51
  133.10245 186.0 186
  135.08144 64.0 64
  147.11159 54.0 54
  147.12173 77.0 77
  148.1147 54.0 54
  149.13396 107.0 107
  151.14297 61.0 61
  161.13362 46.0 46
  161.13831 82.0 82
  163.12215 61.0 61
  166.09142 51.0 51
  169.12744 48.0 48
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  175.14668 97.0 97
  177.12115 48.0 48
  177.12924 54.0 54
  177.16669 163.0 163
  177.17476 89.0 89
  178.16545 48.0 48
  181.36041 51.0 51
  185.09766 46.0 46
  187.1489 61.0 61
  189.155 181.0 181
  189.16528 403.0 403
  189.1776 115.0 115
  191.17792 54.0 54
  191.18842 46.0 46
  201.15961 43.0 43
  201.16838 133.0 133
  201.28159 69.0 69
  202.16779 48.0 48
  203.0043 56.0 56
  203.17838 1000.0 999
  204.16313 43.0 43
  204.18614 51.0 51
  205.15807 329.0 329
  205.19049 61.0 61
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  213.16531 61.0 61
  217.1953 46.0 46
  218.20737 51.0 51
  219.18352 56.0 56
  219.20845 46.0 46
  245.19102 51.0 51
  249.14693 74.0 74
  261.22192 54.0 54
  321.26068 74.0 74
  321.27832 43.0 43
  339.26083 54.0 54
  367.30478 59.0 59
  391.32651 43.0 43
  391.34641 51.0 51
  409.34821 105.0 105
  410.33939 46.0 46
  427.36493 51.0 51
  427.38263 66.0 66
  428.37305 43.0 43
  437.34564 97.0 97
//

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