ACCESSION: MSBNK-RIKEN_NPDepo-NGA00712
RECORD_TITLE: Ursinoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0udi-0390000000-be6b416b6a7774056e7a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  159.6 1.72 1
  159.7 3.19 3
  159.8 5.33 5
  159.9 7.28 7
  160.0 8.25 8
  160.1 8.21 8
  160.2 7.44 7
  160.3 5.96 5
  160.4 3.8 3
  174.5 1.45 1
  174.6 2.57 2
  174.7 4.55 4
  174.8 7.53 7
  174.9 10.9 10
  175.0 13.5 13
  175.1 14.53 14
  175.2 13.88 13
  175.3 11.64 11
  175.4 8.01 8
  175.5 3.91 3
  176.5 1.94 1
  176.6 3.13 3
  176.7 5.2 5
  176.8 8.5 8
  176.9 12.33 12
  177.0 15.22 15
  177.1 16.23 16
  177.2 15.54 15
  177.3 13.57 13
  177.4 10.32 10
  177.5 6.08 6
  177.6 2.16 2
  202.2 0.71 0
  202.3 2.19 2
  202.4 4.79 4
  202.5 9.06 9
  202.6 17.29 17
  202.7 32.34 32
  202.8 53.87 53
  202.9 76.53 76
  203.0 93.32 93
  203.1 100.0 99
  203.2 94.99 94
  203.3 77.7 77
  203.4 50.75 50
  203.5 22.64 22
  203.6 3.37 3
//