ACCESSION: MSBNK-RIKEN_NPDepo-NGA00691
RECORD_TITLE: Dehydroabietic 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, Abietane diterpenoids

CH$NAME: Dehydroabietic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₂₈O₂
CH$EXACT_MASS: 300.445
CH$SMILES: CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)O
CH$IUPAC: InChI=1S/C20H28O2/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/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1
CH$LINK: CAS 1231-75-0
CH$LINK: CHEMSPIDER 85184
CH$LINK: INCHIKEY NFWKVWVWBFBAOV-IPNZSQQUSA-N
CH$LINK: PUBCHEM CID:5316430

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$SPLASH: splash10-00di-0900000000-6f2aa9daede3a270f1d0
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  108.7 3.41 3
  108.8 4.75 4
  108.9 6.42 6
  109.0 8.16 8
  109.1 9.72 9
  109.2 10.32 10
  109.3 8.96 8
  109.4 5.76 5
  109.5 2.37 2
  116.6 2.13 2
  116.7 4.37 4
  116.8 6.78 6
  116.9 7.95 7
  117.0 7.11 7
  117.1 4.88 4
  117.2 2.65 2
  130.6 1.4 1
  130.7 3.54 3
  130.8 7.16 7
  130.9 11.29 11
  131.0 14.36 14
  131.1 15.3 15
  131.2 13.88 13
  131.3 10.34 10
  131.4 5.77 5
  131.5 1.94 1
  132.2 2.3 2
  132.3 4.2 4
  132.4 5.93 5
  132.5 7.38 7
  132.6 10.35 10
  132.7 17.32 17
  132.8 28.06 28
  132.9 38.19 38
  133.0 42.9 42
  133.1 41.79 41
  133.2 38.14 38
  133.3 33.28 33
  133.4 25.23 25
  133.5 14.04 14
  133.6 3.87 3
  134.8 2.67 2
  134.9 4.13 4
  135.0 5.53 5
  135.1 6.19 6
  135.2 5.93 5
  135.3 5.34 5
  135.4 4.74 4
  135.5 3.74 3
  146.6 1.62 1
  146.7 3.75 3
  146.8 7.85 7
  146.9 12.01 11
  147.0 13.41 13
  147.1 11.8 11
  147.2 9.64 9
  147.3 8.44 8
  147.4 7.01 7
  147.5 4.33 4
  158.6 3.71 3
  158.7 3.87 3
  158.8 7.97 7
  158.9 20.73 20
  159.0 40.59 40
  159.1 57.44 57
  159.2 60.53 60
  159.3 48.09 48
  159.4 27.98 27
  159.5 10.22 10
  159.6 1.43 1
  172.3 2.36 2
  172.4 4.12 4
  172.5 6.32 6
  172.6 9.37 9
  172.7 15.2 15
  172.8 26.03 26
  172.9 42.89 42
  173.0 64.37 64
  173.1 86.18 86
  173.2 99.93 99
  173.3 95.0 94
  173.4 68.24 68
  173.5 31.78 31
  173.6 6.56 6
  173.7 0.0 0
  184.7 1.39 1
  184.8 4.6 4
  184.9 11.57 11
  185.0 19.1 19
  185.1 21.85 21
  185.2 17.62 17
  185.3 9.72 9
  185.4 3.19 3
  254.7 2.11 2
  254.8 3.54 3
  254.9 5.72 5
  255.0 7.44 7
  255.1 7.19 7
  255.2 4.98 4
  255.3 2.38 2
//