ACCESSION: MSBNK-RIKEN_NPDepo-NGA00692
RECORD_TITLE: Dehydroabietic 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, 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$SPLASH: splash10-001i-0900000000-76be394fbd1d97dcd898
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  66.5 1.34 1
  66.6 2.64 2
  66.7 4.52 4
  66.8 5.75 5
  66.9 5.24 5
  90.4 2.01 2
  90.5 3.73 3
  90.6 5.56 5
  90.7 6.39 6
  90.8 6.05 6
  90.9 5.66 5
  91.0 5.97 5
  91.1 6.14 6
  91.2 5.0 4
  91.3 2.92 2
  104.4 1.5 1
  104.5 2.82 2
  104.6 4.63 4
  104.7 6.19 6
  104.8 7.0 6
  104.9 7.15 7
  105.0 6.68 6
  105.1 5.38 5
  105.2 3.42 3
  108.4 1.26 1
  108.5 2.93 2
  108.6 6.03 6
  108.7 10.33 10
  108.8 15.46 15
  108.9 20.13 20
  109.0 21.63 21
  109.1 18.17 18
  109.2 11.63 11
  109.3 6.0 5
  109.4 3.93 3
  116.4 1.23 1
  116.5 2.17 2
  116.6 4.84 4
  116.7 9.43 9
  116.8 14.78 14
  116.9 18.51 18
  117.0 18.1 18
  117.1 13.08 13
  117.2 6.28 6
  117.3 1.53 1
  130.4 3.73 3
  130.5 4.91 4
  130.6 7.6 7
  130.7 14.06 14
  130.8 23.61 23
  130.9 32.33 32
  131.0 36.52 36
  131.1 36.17 36
  131.2 33.1 33
  131.3 27.5 27
  131.4 18.82 18
  131.5 9.04 9
  131.6 2.05 2
  132.3 2.14 2
  132.4 3.3 3
  132.5 6.48 6
  132.6 12.97 12
  132.7 23.33 23
  132.8 37.8 37
  132.9 56.24 56
  133.0 76.31 76
  133.1 92.72 92
  133.2 99.83 99
  133.3 93.78 93
  133.4 73.46 73
  133.5 43.37 43
  133.6 15.09 15
  133.7 0.02 0
  142.6 2.69 2
  142.7 5.32 5
  142.8 9.36 9
  142.9 13.04 13
  143.0 14.49 14
  143.1 12.92 12
  143.2 8.98 8
  143.3 4.48 4
  144.6 0.98 0
  144.7 2.07 2
  144.8 4.68 4
  144.9 8.35 8
  145.0 10.81 10
  145.1 9.84 9
  145.2 5.96 5
  145.3 2.11 2
  146.6 0.97 0
  146.7 2.25 2
  146.8 4.86 4
  146.9 7.97 7
  147.0 9.85 9
  147.1 9.3 9
  147.2 6.74 6
  147.3 3.73 3
  158.5 2.02 2
  158.6 3.96 3
  158.7 9.13 9
  158.8 18.59 18
  158.9 29.48 29
  159.0 36.16 36
  159.1 35.36 35
  159.2 28.7 28
  159.3 19.99 19
  159.4 11.88 11
  159.5 5.56 5
  159.6 2.22 2
  172.4 1.34 1
  172.5 3.92 3
  172.6 8.34 8
  172.7 14.05 14
  172.8 19.07 19
  172.9 21.15 21
  173.0 21.1 21
  173.1 23.12 23
  173.2 28.47 28
  173.3 31.17 31
  173.4 24.84 24
  173.5 12.07 12
  173.6 1.96 1
  184.4 2.14 2
  184.5 4.13 4
  184.6 6.19 6
  184.7 6.89 6
  184.8 5.74 5
  184.9 4.07 4
  185.0 3.93 3
  185.1 6.12 6
  185.2 9.48 9
  185.3 11.79 11
  185.4 11.33 11
  185.5 8.11 8
  185.6 3.94 3
//