ACCESSION: MSBNK-RIKEN_NPDepo-NGA00230
RECORD_TITLE: Laevopimaric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0927000000-f59c85cb695b2b50d2a0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  108.5 2.6 2
  108.6 3.9 3
  108.7 11.91 11
  108.8 31.17 31
  108.9 55.59 55
  109.0 67.83 67
  109.1 56.29 56
  109.2 29.68 29
  109.3 7.49 7
  122.3 4.12 4
  122.4 8.24 8
  122.5 15.78 15
  122.6 24.26 24
  122.7 28.58 28
  122.8 26.2 26
  122.9 21.73 21
  123.0 21.92 21
  123.1 25.88 25
  123.2 25.79 25
  123.3 18.07 18
  123.4 8.03 8
  138.4 3.85 3
  138.5 6.78 6
  138.6 11.17 11
  138.7 14.58 14
  138.8 14.28 14
  138.9 10.38 10
  139.0 6.11 6
  148.4 3.91 3
  148.5 5.34 5
  148.6 11.71 11
  148.7 22.36 22
  148.8 31.38 31
  148.9 31.35 31
  149.0 21.48 21
  149.1 9.51 9
  256.5 5.74 5
  256.6 7.06 7
  256.7 11.3 11
  256.8 19.64 19
  256.9 28.77 28
  257.0 31.15 31
  257.1 23.13 23
  257.2 10.7 10
  285.0 4.79 4
  285.1 8.06 8
  285.2 11.79 11
  285.3 12.57 12
  285.4 9.31 9
  302.5 1.95 1
  302.6 3.82 3
  302.7 17.7 17
  302.8 48.18 48
  302.9 82.21 82
  303.0 96.37 96
  303.1 83.72 83
  303.2 61.89 61
  303.3 48.63 48
  303.4 42.13 42
  303.5 32.16 32
  303.6 18.14 18
  303.7 7.17 7
//