MassBank Record: EQ369954



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369954
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0002-0090000000-541093b0b62211fc8a67 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0345 C3H5O- 1 57.0346 -0.85 69.0345 C4H5O- 1 69.0346 -0.85 83.0502 C5H7O- 1 83.0502 -0.22 133.0657 C9H9O- 1 133.0659 -1.49 134.0373 C8H6O2- 1 134.0373 -0.58 147.0815 C10H11O- 1 147.0815 -0.47 151.0403 C8H7O3- 1 151.0401 1.47 159.0812 C11H11O- 1 159.0815 -2 160.0892 C11H12O- 1 160.0894 -1.02 161.0971 C11H13O- 1 161.0972 -0.43 175.1128 C12H15O- 1 175.1128 0.01 177.0556 C10H9O3- 1 177.0557 -0.44 185.097 C13H13O- 1 185.0972 -1.24 187.1126 C13H15O- 1 187.1128 -1.44 193.0868 C11H13O3- 1 193.087 -0.87 203.0714 C12H11O3- 1 203.0714 0.01 203.144 C14H19O- 1 203.1441 -0.68 213.1284 C15H17O- 1 213.1285 -0.18 215.1439 C15H19O- 1 215.1441 -1.06 217.1596 C15H21O- 1 217.1598 -0.87 219.1754 C15H23O- 1 219.1754 -0.09 229.123 C15H17O2- 1 229.1234 -1.85 231.139 C15H19O2- 1 231.1391 -0.27 232.1833 C16H24O- 1 232.1833 0.16 233.1909 C16H25O- 1 233.1911 -0.94 245.191 C17H25O- 1 245.1911 -0.49 246.1258 C15H18O3- 1 246.1261 -1.47 247.2066 C17H27O- 1 247.2067 -0.72 259.2068 C18H27O- 1 259.2067 0.16 261.2222 C18H29O- 1 261.2224 -0.88 264.1728 C16H24O3- 1 264.1731 -0.92 271.2068 C19H27O- 1 271.2067 0.19 273.2223 C19H29O- 1 273.2224 -0.25 289.2536 C20H33O- 1 289.2537 -0.2 295.2065 C21H27O- 1 295.2067 -0.71 297.2225 C21H29O- 1 297.2224 0.34 299.238 C21H31O- 1 299.238 -0.03 313.2172 C21H29O2- 1 313.2173 -0.3 315.2327 C21H31O2- 1 315.233 -0.77 317.2484 C21H33O2- 1 317.2486 -0.55 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 57.0345 159550.2 20 69.0345 16039.1 2 83.0502 367536.6 47 133.0657 14451.2 1 134.0373 36125.8 4 147.0815 37988.3 4 151.0403 14387.6 1 159.0812 271215.9 34 160.0892 21134.5 2 161.0971 35111.2 4 175.1128 16919.7 2 177.0556 241830 31 185.097 139062.4 17 187.1126 15745.4 2 193.0868 9251.4 1 203.0714 78576.3 10 203.144 22216.4 2 213.1284 277155 35 215.1439 12903.9 1 217.1596 9079.4 1 219.1754 159281.2 20 229.123 14394 1 231.139 314091.3 40 232.1833 22369.2 2 233.1909 15774.5 2 245.191 7751392.5 999 246.1258 25244.9 3 247.2066 34391.2 4 259.2068 15296.7 1 261.2222 99411 12 264.1728 23252.8 2 271.2068 2320223.5 299 273.2223 156793.9 20 289.2536 46831.6 6 295.2065 83848.5 10 297.2225 48127.8 6 299.238 4759872 613 313.2172 84594.1 10 315.2327 440721.9 56 317.2484 975625.2 125 //