ACCESSION: MSBNK-RIKEN_NPDepo-NGA00711
RECORD_TITLE: Ursinoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Ursinoic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₁₆O₅
CH$EXACT_MASS: 276.2918
CH$SMILES: COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2
CH$IUPAC: InChI=1S/C15H16O5/c1-15(2)7-6-10-12(19-3)5-4-9(14(10)20-15)11(16)8-13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
CH$LINK: CAS 30265-59-9
CH$LINK: CHEMSPIDER 695325
CH$LINK: INCHIKEY XUXBOSSCMLZGTA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:795044

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+H]+

PK$SPLASH: splash10-0udi-0090000000-be99393898a040da24ca
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  176.6 2.14 2
  176.7 4.13 4
  176.8 7.26 7
  176.9 10.71 10
  177.0 13.22 13
  177.1 14.22 14
  177.2 13.9 13
  177.3 12.38 12
  177.4 9.44 9
  177.5 5.43 5
  177.6 1.77 1
  202.2 0.77 0
  202.3 1.97 1
  202.4 4.56 4
  202.5 9.51 9
  202.6 18.71 18
  202.7 34.57 34
  202.8 57.02 56
  202.9 80.57 80
  203.0 96.69 96
  203.1 100.0 99
  203.2 90.18 90
  203.3 69.44 69
  203.4 42.27 42
  203.5 16.89 16
  203.6 2.05 2
  276.3 1.09 1
  276.4 2.53 2
  276.5 4.29 4
  276.6 6.42 6
  276.7 10.51 10
  276.8 19.03 19
  276.9 32.01 31
  277.0 45.17 45
  277.1 53.06 53
  277.2 53.42 53
  277.3 47.14 47
  277.4 35.53 35
  277.5 20.76 20
  277.6 7.33 7
  277.7 0.07 0
//