MassBank Record: EQ369909



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369909
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-0udi-9200000000-22452febc16758a4096e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 51.023 C4H3+ 1 51.0229 0.46 52.0308 C4H4+ 1 52.0308 0.16 53.0022 C3HO+ 1 53.0022 0.17 53.0386 C4H5+ 1 53.0386 0.06 55.0178 C3H3O+ 1 55.0178 -0.75 55.0542 C4H7+ 1 55.0542 -0.67 63.0229 C5H3+ 1 63.0229 0.06 65.0386 C5H5+ 1 65.0386 -0.25 66.0463 C5H6+ 1 66.0464 -1.39 67.0541 C5H7+ 1 67.0542 -1.29 67.9893 C3O2+ 1 67.9893 0.14 77.0385 C6H5+ 1 77.0386 -0.99 78.0464 C6H6+ 1 78.0464 -0.66 79.0542 C6H7+ 1 79.0542 -0.59 81.0335 C5H5O+ 1 81.0335 -0.14 81.0697 C6H9+ 1 81.0699 -1.81 89.0385 C7H5+ 1 89.0386 -0.64 90.0464 C7H6+ 1 90.0464 0.32 91.0542 C7H7+ 1 91.0542 -0.07 94.0413 C6H6O+ 1 94.0413 0.04 95.0491 C6H7O+ 1 95.0491 -0.22 102.0463 C8H6+ 1 102.0464 -1.09 103.0542 C8H7+ 1 103.0542 -0.26 104.0619 C8H8+ 1 104.0621 -1.55 105.0447 C6H5N2+ 1 105.0447 -0.14 105.0699 C8H9+ 1 105.0699 -0.16 107.0492 C7H7O+ 1 107.0491 0.55 115.0542 C9H7+ 1 115.0542 0.03 121.0645 C8H9O+ 1 121.0648 -2.16 128.062 C10H8+ 1 128.0621 -0.48 131.0491 C9H7O+ 1 131.0491 -0.16 133.0647 C9H9O+ 1 133.0648 -0.91 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 50.0151 112000.9 273 51.023 409601.8 999 52.0308 9079.4 22 53.0022 49240.4 120 53.0386 223904.5 546 55.0178 12265.8 29 55.0542 8255.1 20 63.0229 16594.7 40 65.0386 169816.1 414 66.0463 21257.4 51 67.0541 4956.7 12 67.9893 2761.3 6 77.0385 173289.7 422 78.0464 41027 100 79.0542 217129.2 529 81.0335 15827.6 38 81.0697 3572 8 89.0385 26476.7 64 90.0464 2660.5 6 91.0542 240349.4 586 94.0413 19537 47 95.0491 400609.6 977 102.0463 10809.5 26 103.0542 105823.8 258 104.0619 9673.5 23 105.0447 285231.1 695 105.0699 53218.4 129 107.0492 17445.7 42 115.0542 56059 136 121.0645 2191.7 5 128.062 22181 54 131.0491 8760.2 21 133.0647 11428.2 27 //