ACCESSION: MSBNK-RIKEN_NPDepo-NGA00231
RECORD_TITLE: Laevopimaric 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: 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$SPLASH: splash10-0udi-1952000000-e295b136739f4652eabe
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  80.3 4.55 4
  80.4 6.94 6
  80.5 9.05 9
  80.6 9.76 9
  80.7 9.26 9
  80.8 8.63 8
  80.9 8.75 8
  81.0 9.71 9
  81.1 10.77 10
  81.2 11.04 11
  81.3 10.19 10
  92.4 5.04 5
  92.5 7.03 7
  92.6 8.53 8
  92.7 9.16 9
  92.8 9.33 9
  92.9 9.67 9
  93.0 10.33 10
  93.1 10.63 10
  93.2 9.84 9
  93.3 8.27 8
  106.3 4.74 4
  106.4 6.5 6
  106.5 12.0 11
  106.6 19.71 19
  106.7 24.32 24
  106.8 22.6 22
  106.9 18.53 18
  107.0 18.24 18
  107.1 21.13 21
  107.2 21.14 21
  107.3 15.93 15
  107.4 9.25 9
  107.5 4.83 4
  108.5 5.41 5
  108.6 7.68 7
  108.7 13.79 13
  108.8 22.71 22
  108.9 27.14 27
  109.0 21.88 21
  109.1 11.65 11
  109.2 5.08 5
  120.6 3.61 3
  120.7 6.04 6
  120.8 9.63 9
  120.9 12.05 12
  121.0 11.1 11
  121.1 7.41 7
  122.4 5.21 5
  122.5 10.27 10
  122.6 20.83 20
  122.7 31.26 31
  122.8 35.79 35
  122.9 35.35 35
  123.0 34.52 34
  123.1 33.78 33
  123.2 29.63 29
  123.3 21.1 21
  123.4 11.75 11
  123.5 5.48 5
  132.7 3.34 3
  132.8 6.61 6
  132.9 14.68 14
  133.0 23.16 23
  133.1 25.11 25
  133.2 18.65 18
  133.3 9.7 9
  134.6 8.15 8
  134.7 12.09 12
  134.8 18.61 18
  134.9 23.29 23
  135.0 21.8 21
  135.1 14.7 14
  135.2 7.14 7
  137.1 7.59 7
  137.2 10.31 10
  137.3 15.5 15
  137.4 19.16 19
  137.5 17.98 17
  137.6 12.84 12
  137.7 7.33 7
  148.9 3.32 3
  149.0 11.44 11
  149.1 25.64 25
  149.2 37.29 37
  149.3 37.58 37
  149.4 26.62 26
  149.5 13.22 13
  149.6 5.25 5
  184.5 6.04 6
  184.6 8.26 8
  184.7 10.7 10
  184.8 11.27 11
  184.9 9.08 9
  192.3 4.53 4
  192.4 6.87 6
  192.5 8.58 8
  192.6 8.17 8
  200.6 5.43 5
  200.7 6.75 6
  200.8 7.29 7
  200.9 14.24 14
  201.0 37.13 37
  201.1 71.26 71
  201.2 92.71 92
  201.3 81.22 81
  201.4 45.27 45
  201.5 12.66 12
  201.6 0.1 0
  256.7 2.35 2
  256.8 2.99 2
  256.9 10.8 10
  257.0 29.25 29
  257.1 53.07 53
  257.2 67.71 67
  257.3 61.86 61
  257.4 40.05 40
  257.5 18.01 17
  257.6 6.41 6
  302.4 2.79 2
  302.5 7.01 7
  302.6 17.91 17
  302.7 35.88 35
  302.8 53.21 53
  302.9 58.75 58
  303.0 49.57 49
  303.1 33.66 33
  303.2 19.87 19
  303.3 10.64 10
  303.4 5.03 5
//