MassBank Record: BML80663

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Abietic acid; LC-APCI-QTOF; MS; NEGATIVE

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

ACCESSION: BML80663
RECORD_TITLE: Abietic acid; LC-APCI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.566

CH$NAME: Abietic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H30O2
CH$EXACT_MASS: 302.22458000000000311047188006341457366943359375
CH$SMILES: CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
CH$IUPAC: InChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
CH$LINK: CAS 514-10-3
CH$LINK: CHEMSPIDER 10127
CH$LINK: COMPTOX DTXSID7022047
CH$LINK: INCHIKEY RSWGJHLUYNHPMX-ONCXSQPRSA-N
CH$LINK: PUBCHEM CID:10569

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.582
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0009000000-3bf1267d1cb50f5fb3b8
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  301.2173235 30779 999
//