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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00925

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

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00925
RECORD_TITLE: 3-Hydroxy-12-ursen-28-oic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: 3-Hydroxy-12-ursen-28-oic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C30H48O3
CH$EXACT_MASS: 456.7153
CH$SMILES: C[C@@H]1C2C3=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(=O)O)CC[C@H]1C
CH$IUPAC: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23?,24?,27+,28-,29-,30?/m1/s1
CH$LINK: CAS 77-52-1
CH$LINK: CHEMSPIDER 58472
CH$LINK: INCHIKEY WCGUUGGRBIKTOS-MUVOVJNASA-N

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+Na]+

PK$SPLASH: splash10-004i-0000900000-2ba93c5290ca77cbedc0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  478.6 0.51 0
  478.7 4.03 4
  478.8 14.59 14
  478.9 37.74 37
  479.0 68.5 68
  479.1 92.72 92
  479.2 97.42 97
  479.3 84.45 84
  479.4 67.52 67
  479.5 55.13 55
  479.6 43.38 43
  479.7 27.2 27
  479.8 10.48 10
  479.9 0.66 0
//

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