MassBank Record: EQ369953



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369953
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3699

CH$NAME: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol CH$NAME: CP47.497 CH$NAME: 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H34O2 CH$EXACT_MASS: 318.25588 CH$SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O CH$IUPAC: InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3 CH$LINK: CAS 70434-82-1 CH$LINK: PUBCHEM 9996032 CH$LINK: INCHIKEY ZWWRREXSUJTKNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8171613
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 363.2538 MS$FOCUSED_ION: PRECURSOR_M/Z 317.2486 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00kb-0097000000-dffd06fca83d46085e35 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0345 C3H5O- 1 57.0346 -2.08 83.0502 C5H7O- 1 83.0502 -0.34 213.1286 C15H17O- 1 213.1285 0.33 219.1755 C15H23O- 1 219.1754 0.32 231.1388 C15H19O2- 1 231.1391 -1.1 245.1911 C17H25O- 1 245.1911 -0.12 246.1257 C15H18O3- 1 246.1261 -1.92 247.2068 C17H27O- 1 247.2067 0.17 261.222 C18H29O- 1 261.2224 -1.34 271.2067 C19H27O- 1 271.2067 -0.18 273.2223 C19H29O- 1 273.2224 -0.25 289.2535 C20H33O- 1 289.2537 -0.55 295.2068 C21H27O- 1 295.2067 0.34 297.2234 C21H29O- 1 297.2224 3.54 299.2379 C21H31O- 1 299.238 -0.36 313.2163 C21H29O2- 1 313.2173 -3.14 315.2327 C21H31O2- 1 315.233 -0.68 317.2483 C21H33O2- 1 317.2486 -0.86 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 57.0345 24151 2 83.0502 86373.5 9 213.1286 29003.6 3 219.1755 38869.4 4 231.1388 45727.9 5 245.1911 2034120 222 246.1257 12922 1 247.2068 12004.6 1 261.222 31154.7 3 271.2067 500963.5 54 273.2223 67703.5 7 289.2535 29986.7 3 295.2068 10560 1 297.2234 13667.3 1 299.2379 8620513 943 313.2163 30296.9 3 315.2327 940832.7 102 317.2483 9126090 999 //