ACCESSION: MSBNK-RIKEN_NPDepo-NGA00229
RECORD_TITLE: Laevopimaric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Pimarine diterpenoids

CH$NAME: Laevopimaric acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₀O₂
CH$EXACT_MASS: 302.4609
CH$SMILES: CC(C)C1=CCC2C(=C1)CCC1[C@](C)(C(=O)O)CCC[C@]21C
CH$IUPAC: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16?,17?,19-,20-/m1/s1
CH$LINK: CAS 79-54-9
CH$LINK: CHEMSPIDER 191771
CH$LINK: INCHIKEY RWWVEQKPFPXLGL-OTGCGEFBSA-N
CH$LINK: PUBCHEM CID:16396286

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$SPLASH: splash10-0udi-0419000000-1a139c095ed4b44866d0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  108.7 2.3 2
  108.8 4.03 4
  108.9 7.16 7
  109.0 10.83 10
  109.1 12.93 12
  109.2 11.68 11
  109.3 7.78 7
  109.4 4.05 4
  122.5 1.99 1
  122.6 2.74 2
  122.7 6.9 6
  122.8 14.32 14
  122.9 22.73 22
  123.0 29.15 29
  123.1 30.33 30
  123.2 24.36 24
  123.3 13.66 13
  123.4 4.37 4
  148.4 1.75 1
  148.5 4.22 4
  148.6 10.09 10
  148.7 17.97 17
  148.8 22.69 22
  148.9 19.75 19
  149.0 11.23 11
  149.1 4.01 4
  256.6 1.97 1
  256.7 3.06 3
  256.8 5.86 5
  256.9 10.58 10
  257.0 15.13 15
  257.1 16.02 16
  257.2 12.11 12
  257.3 6.41 6
  302.3 2.41 2
  302.4 3.4 3
  302.5 8.14 8
  302.6 17.05 17
  302.7 27.07 27
  302.8 35.67 35
  302.9 44.88 44
  303.0 59.08 59
  303.1 78.53 78
  303.2 95.45 95
  303.3 97.44 97
  303.4 77.76 77
  303.5 44.14 44
  303.6 13.84 13
  303.7 1.39 1
//