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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00689

Dehydroabietic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00689
RECORD_TITLE: Dehydroabietic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0uk9-0938000000-cc36df4f1d9a7f7c418b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  132.4 2.84 2
  132.5 4.42 4
  132.6 6.23 6
  132.7 7.93 7
  132.8 8.86 8
  132.9 8.4 8
  133.0 6.76 6
  158.5 0.92 0
  158.6 2.56 2
  158.7 6.41 6
  158.8 11.63 11
  158.9 15.44 15
  159.0 16.2 16
  159.1 15.18 15
  159.2 13.93 13
  159.3 11.7 11
  159.4 7.53 7
  159.5 2.96 2
  172.3 0.97 0
  172.4 3.18 3
  172.5 7.1 7
  172.6 12.1 12
  172.7 20.46 20
  172.8 35.6 35
  172.9 55.4 55
  173.0 70.91 70
  173.1 75.37 75
  173.2 70.24 70
  173.3 59.55 59
  173.4 43.97 43
  173.5 24.93 24
  173.6 9.0 8
  173.7 1.23 1
  254.3 1.48 1
  254.4 3.69 3
  254.5 6.94 6
  254.6 9.66 9
  254.7 11.14 11
  254.8 13.28 13
  254.9 18.09 18
  255.0 24.91 24
  255.1 31.47 31
  255.2 35.61 35
  255.3 34.52 34
  255.4 26.06 26
  255.5 13.0 12
  255.6 2.51 2
  300.3 1.55 1
  300.4 3.28 3
  300.5 5.67 5
  300.6 8.81 8
  300.7 15.22 15
  300.8 29.46 29
  300.9 52.43 52
  301.0 76.98 76
  301.1 93.81 93
  301.2 100.0 99
  301.3 96.44 96
  301.4 80.78 80
  301.5 52.28 52
  301.6 20.66 20
  301.7 0.98 0
//

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