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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01964

3-Hydroxy-12-oleanen-28-oic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M-OH]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01964
RECORD_TITLE: 3-Hydroxy-12-oleanen-28-oic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M-OH]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: 3-Hydroxy-12-oleanen-28-oic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C30H48O3
CH$EXACT_MASS: 456.7153
CH$SMILES: CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C2C1
CH$IUPAC: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23?,27-,28+,29+,30?/m0/s1
CH$LINK: CAS 2337-18-1
CH$LINK: INCHIKEY MIJYXULNPSFWEK-XMCOMJJYSA-N
CH$LINK: PUBCHEM CID:54073949

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M-OH]+

PK$SPLASH: splash10-000i-0200900000-36cd159aaa30a9c78355
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  190.5 2.34 2
  190.6 3.95 3
  190.7 6.32 6
  190.8 9.7 9
  190.9 14.61 14
  191.0 21.03 21
  191.1 27.14 27
  191.2 29.99 29
  191.3 27.84 27
  191.4 21.33 21
  191.5 12.71 12
  191.6 4.84 4
  191.7 0.2 0
  248.8 1.78 1
  248.9 3.47 3
  249.0 5.43 5
  249.1 6.77 6
  249.2 7.02 7
  249.3 6.41 6
  249.4 5.25 5
  249.5 3.55 3
  438.4 1.27 1
  438.5 2.49 2
  438.6 4.93 4
  438.7 8.9 8
  438.8 15.49 15
  438.9 26.93 26
  439.0 44.89 44
  439.1 67.33 67
  439.2 87.7 87
  439.3 99.37 99
  439.4 100.0 99
  439.5 89.67 89
  439.6 68.22 68
  439.7 39.09 39
  439.8 12.43 12
  439.9 0.0 0
//

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