MassBank Record: EQ369955



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369955
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-0002-0590000000-15baf18d32f1d850b65b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0346 C3H5O- 1 57.0346 -0.5 69.0346 C4H5O- 1 69.0346 0.46 83.0502 C5H7O- 1 83.0502 -0.1 106.0424 C7H6O- 1 106.0424 0.25 108.0216 C6H4O2- 1 108.0217 -0.91 121.0293 C7H5O2- 1 121.0295 -1.26 132.0581 C9H8O- 1 132.0581 0.2 133.0659 C9H9O- 1 133.0659 -0.21 134.0373 C8H6O2- 1 134.0373 -0.13 145.0658 C10H9O- 1 145.0659 -0.54 146.0739 C10H10O- 1 146.0737 1.28 147.0451 C9H7O2- 1 147.0452 -0.29 147.0815 C10H11O- 1 147.0815 0.01 149.0606 C9H9O2- 1 149.0608 -1.09 151.0401 C8H7O3- 1 151.0401 0.35 159.0815 C11H11O- 1 159.0815 0.01 160.0531 C10H8O2- 1 160.053 0.76 160.0894 C11H12O- 1 160.0894 0.04 161.0972 C11H13O- 1 161.0972 -0.05 163.0764 C10H11O2- 1 163.0765 -0.57 171.0817 C12H11O- 1 171.0815 0.83 173.0607 C11H9O2- 1 173.0608 -0.65 173.0968 C12H13O- 1 173.0972 -2.19 174.0685 C11H10O2- 1 174.0686 -1.02 175.0764 C11H11O2- 1 175.0765 -0.02 175.1128 C12H15O- 1 175.1128 -0.16 177.0557 C10H9O3- 1 177.0557 -0.16 183.0817 C13H11O- 1 183.0815 1.15 185.0971 C13H13O- 1 185.0972 -0.37 186.1048 C13H14O- 1 186.105 -1.2 187.1127 C13H15O- 1 187.1128 -0.95 189.0918 C12H13O2- 1 189.0921 -1.39 191.0715 C11H11O3- 1 191.0714 0.64 199.0763 C13H11O2- 1 199.0765 -0.52 199.1131 C14H15O- 1 199.1128 1.26 200.0845 C13H12O2- 1 200.0843 1.16 201.1284 C14H17O- 1 201.1285 -0.29 203.0714 C12H11O3- 1 203.0714 0.31 203.144 C14H19O- 1 203.1441 -0.88 209.0973 C15H13O- 1 209.0972 0.72 213.1285 C15H17O- 1 213.1285 0.19 215.1435 C15H19O- 1 215.1441 -3.06 217.1606 C15H21O- 1 217.1598 3.55 218.0946 C13H14O3- 1 218.0948 -0.93 219.1754 C15H23O- 1 219.1754 -0.13 227.1076 C15H15O2- 1 227.1078 -0.5 229.1233 C15H17O2- 1 229.1234 -0.41 229.1596 C16H21O- 1 229.1598 -0.82 231.139 C15H19O2- 1 231.1391 -0.27 232.1831 C16H24O- 1 232.1833 -0.79 233.1915 C16H25O- 1 233.1911 1.55 245.191 C17H25O- 1 245.1911 -0.32 246.1263 C15H18O3- 1 246.1261 0.52 247.2063 C17H27O- 1 247.2067 -1.9 255.1754 C18H23O- 1 255.1754 -0.31 259.2065 C18H27O- 1 259.2067 -0.77 261.2224 C18H29O- 1 261.2224 0.19 264.1728 C16H24O3- 1 264.1731 -0.92 269.1906 C19H25O- 1 269.1911 -1.67 271.2068 C19H27O- 1 271.2067 0.08 273.2221 C19H29O- 1 273.2224 -0.91 283.2065 C20H27O- 1 283.2067 -1.02 289.2539 C20H33O- 1 289.2537 0.62 295.2066 C21H27O- 1 295.2067 -0.4 297.2223 C21H29O- 1 297.2224 -0.37 299.2379 C21H31O- 1 299.238 -0.36 313.2173 C21H29O2- 1 313.2173 -0.01 315.2328 C21H31O2- 1 315.233 -0.58 317.2484 C21H33O2- 1 317.2486 -0.55 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 57.0346 199636.1 40 69.0346 13537.5 2 83.0502 222842.5 45 106.0424 16457.6 3 108.0216 5997.9 1 121.0293 8597.7 1 132.0581 14074.8 2 133.0659 113076.5 22 134.0373 119320.5 24 145.0658 25355.4 5 146.0739 15588.9 3 147.0451 8512.1 1 147.0815 86975.7 17 149.0606 8661.2 1 151.0401 38884.5 7 159.0815 2080768.5 421 160.0531 12709.4 2 160.0894 73253.2 14 161.0972 101594.7 20 163.0764 14032.9 2 171.0817 18633.1 3 173.0607 8353.3 1 173.0968 19071.2 3 174.0685 33382.6 6 175.0764 14702.5 2 175.1128 67143.8 13 177.0557 805525.9 163 183.0817 6550.1 1 185.0971 1103615.5 223 186.1048 24353.5 4 187.1127 57883.9 11 189.0918 8295.4 1 191.0715 6343.6 1 199.0763 6422.5 1 199.1131 17221.1 3 200.0845 9528.4 1 201.1284 6615.3 1 203.0714 208905.3 42 203.144 30239.9 6 209.0973 25649.9 5 213.1285 611543.9 123 215.1435 10824.3 2 217.1606 11401.3 2 218.0946 21325.5 4 219.1754 116237.8 23 227.1076 15686.2 3 229.1233 41886.8 8 229.1596 12155 2 231.139 451652.9 91 232.1831 8278.2 1 233.1915 6032.7 1 245.191 4930700.5 999 246.1263 6908.6 1 247.2063 15432.9 3 255.1754 7398 1 259.2065 9421.3 1 261.2224 34645.7 7 264.1728 7979.9 1 269.1906 13786.4 2 271.2068 1522745.8 308 273.2221 41941.7 8 283.2065 6383.9 1 289.2539 6055.4 1 295.2066 90471.3 18 297.2223 10099.9 2 299.2379 434798.7 88 313.2173 41327 8 315.2328 24177.5 4 317.2484 31100.4 6 //