MassBank Record: EQ369902



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369902
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 17.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2833 MS$FOCUSED_ION: PRECURSOR_M/Z 319.2632 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$SPLASH: splash10-053r-6590000000-f006b9ec7972a9404e26 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 -0.29 67.0543 C5H7+ 1 67.0542 0.8 69.0698 C5H9+ 1 69.0699 -0.97 71.0855 C5H11+ 1 71.0855 -0.8 81.0698 C6H9+ 1 81.0699 -0.45 85.1011 C6H13+ 1 85.1012 -0.55 89.0597 C4H9O2+ 1 89.0597 -0.29 107.0491 C7H7O+ 1 107.0491 -0.39 119.0491 C8H7O+ 1 119.0491 -0.43 121.0647 C8H9O+ 1 121.0648 -0.59 127.148 C9H19+ 1 127.1481 -0.68 133.0645 C9H9O+ 1 133.0648 -2.49 135.0801 C9H11O+ 1 135.0804 -2.31 148.0881 C10H12O+ 1 148.0883 -1.12 149.0961 C10H13O+ 1 149.0961 0.06 163.1118 C11H15O+ 1 163.1117 0.48 175.1117 C12H15O+ 1 175.1117 -0.01 233.19 C16H25O+ 1 233.19 -0.14 301.2526 C21H33O+ 1 301.2526 -0.04 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 57.0699 1102047 168 67.0543 9226.4 1 69.0698 35298.6 5 71.0855 2320228.8 354 81.0698 166307.6 25 85.1011 1317364.6 201 89.0597 15712.3 2 107.0491 2310255 353 119.0491 12245 1 121.0647 170923.9 26 127.148 60292.1 9 133.0645 14067.5 2 135.0801 18627.2 2 148.0881 14484.7 2 149.0961 57873 8 163.1118 15163.8 2 175.1117 1314965.2 201 233.19 6534383.5 999 301.2526 204082.4 31 //