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MassBank Record: BML00894

4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00894
RECORD_TITLE: 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate; 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 1.453

CH$NAME: 4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dienyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30O4
CH$EXACT_MASS: 358.214409
CH$SMILES: CC1=CCC(C(=CC(C(CCC1)(C)C)O)C)OC(=O)C2=CC=C(C=C2)O
CH$IUPAC: InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3
CH$LINK: CHEMSPIDER 2574483
CH$LINK: PUBCHEM CID:3327183
CH$LINK: INCHIKEY JDZBITULCWBIMC-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 10.662
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 357
MS$FOCUSED_ION: PRECURSOR_M/Z 357.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0009000000-01d64b812218ea3ada80
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  137.0237 890 34
  357.2059 25967 999
//

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