ACCESSION: MSBNK-RIKEN_NPDepo-NGA00232
RECORD_TITLE: Laevopimaric 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: 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$SPLASH: splash10-053r-9700000000-058f70616e54d87847c8
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  68.4 2.6 2
  68.5 4.3 4
  68.6 7.75 7
  68.7 15.57 15
  68.8 27.72 27
  68.9 37.7 37
  69.0 36.95 36
  69.1 24.87 24
  69.2 10.29 10
  69.3 1.72 1
  80.3 0.07 0
  80.4 3.33 3
  80.5 17.9 17
  80.6 46.32 46
  80.7 77.34 77
  80.8 88.39 88
  80.9 67.96 67
  81.0 31.66 31
  81.1 5.93 5
  92.5 4.1 4
  92.6 8.93 8
  92.7 17.95 17
  92.8 23.56 23
  92.9 19.98 19
  93.0 10.49 10
  94.5 1.6 1
  94.6 6.64 6
  94.7 16.36 16
  94.8 27.48 27
  94.9 34.21 34
  95.0 33.55 33
  95.1 27.66 27
  95.2 20.21 20
  95.3 13.04 13
  95.4 7.12 7
  95.5 3.42 3
  108.3 3.12 3
  108.4 7.42 7
  108.5 25.95 25
  108.6 57.17 57
  108.7 82.94 82
  108.8 82.16 82
  108.9 54.44 54
  109.0 22.03 22
  109.1 4.98 4
  122.5 2.95 2
  122.6 8.26 8
  122.7 20.97 20
  122.8 32.02 31
  122.9 31.42 31
  123.0 21.27 21
  132.2 3.03 3
  132.3 5.92 5
  132.4 8.28 8
  132.5 7.89 7
  132.6 5.24 5
  134.3 3.98 3
  134.4 6.82 6
  134.5 8.56 8
  134.6 10.61 10
  134.7 15.04 15
  134.8 19.72 19
  134.9 19.63 19
  135.0 13.83 13
  135.1 6.9 6
  138.6 3.98 3
  138.7 6.36 6
  138.8 8.84 8
  138.9 9.47 9
  139.0 7.95 7
  139.1 5.66 5
  144.4 2.85 2
  144.5 5.9 5
  144.6 9.12 9
  144.7 9.58 9
  144.8 6.95 6
  200.2 2.27 2
  200.3 4.92 4
  200.4 6.95 6
  200.5 6.74 6
  390.2 2.69 2
  390.3 4.75 4
  390.4 6.21 6
  390.5 5.97 5
  511.8 2.2 2
  511.9 4.28 4
  512.0 5.73 5
  512.1 5.56 5
//