MassBank Record: MSBNK-Washington_State_Univ-BML00263
ACCESSION: MSBNK-Washington_State_Univ-BML00263
RECORD_TITLE: Pimaric acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
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 1.560
CH$NAME: Pimaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H30O2
CH$EXACT_MASS: 302.22458
CH$SMILES: CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
CH$IUPAC: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)
CH$LINK: CAS
127-27-5
CH$LINK: CHEMSPIDER
9712
CH$LINK: PUBCHEM
CID:10116
CH$LINK: INCHIKEY
MHVJRKBZMUDEEV-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 11.517
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 301
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0009000000-42b075b5191a06dbc777
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
131.1251 28 6
163.5488 34 7
217.0022 38 8
219.0068 71 15
252.4828 28 6
276.2772 25 5
301.0003 87 18
301.217 4840 999
//