MassBank Record: MSBNK-RIKEN_NPDepo-NGA00690
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
//
system version 2.2.8-SNAPSHOT