MassBank Record: MSBNK-RIKEN_NPDepo-CB000410
ACCESSION: MSBNK-RIKEN_NPDepo-CB000410
RECORD_TITLE: Dehydroabietic acid; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0669000000-3762e84ffff198b2d148
PK$NUM_PEAK: 371
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//
