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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00690

Dehydroabietic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00690
RECORD_TITLE: Dehydroabietic 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, 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$SPLASH: splash10-00di-0911000000-415f8ba8e3dfe733286d
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  130.7 1.89 1
  130.8 3.27 3
  130.9 4.82 4
  131.0 5.72 5
  131.1 5.38 5
  131.2 4.05 4
  132.5 1.85 1
  132.6 4.29 4
  132.7 8.79 8
  132.8 14.85 14
  132.9 20.25 20
  133.0 22.69 22
  133.1 21.61 21
  133.2 17.98 17
  133.3 12.84 12
  133.4 7.24 7
  133.5 2.66 2
  146.7 0.96 0
  146.8 2.67 2
  146.9 5.15 5
  147.0 6.92 6
  147.1 6.58 6
  147.2 4.31 4
  158.5 1.23 1
  158.6 3.67 3
  158.7 9.13 9
  158.8 17.78 17
  158.9 28.14 28
  159.0 37.21 37
  159.1 41.03 40
  159.2 36.83 36
  159.3 25.86 25
  159.4 13.36 13
  159.5 4.44 4
  172.3 1.6 1
  172.4 3.17 3
  172.5 6.84 6
  172.6 12.58 12
  172.7 21.65 21
  172.8 37.69 37
  172.9 61.87 61
  173.0 86.83 86
  173.1 99.94 99
  173.2 94.09 93
  173.3 72.66 72
  173.4 44.85 44
  173.5 19.72 19
  173.6 3.86 3
  254.6 5.41 5
  254.7 6.18 6
  254.8 8.93 8
  254.9 12.61 12
  255.0 14.58 14
  255.1 14.67 14
  255.2 15.78 15
  255.3 18.77 18
  255.4 19.77 19
  255.5 15.3 15
  255.6 7.38 7
  255.7 1.68 1
  300.3 1.58 1
  300.4 3.46 3
  300.5 5.09 5
  300.6 5.24 5
  300.7 4.87 4
  300.8 7.1 7
  300.9 14.13 14
  301.0 23.29 23
  301.1 27.95 27
  301.2 24.31 24
  301.3 15.88 15
  301.4 9.02 9
  301.5 6.26 6
  301.6 3.98 3
//

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