MassBank Record: EQ369904



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369904
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 17.2 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$SPLASH: splash10-0ab9-3900000000-d373484ea54fad1ea365 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -3.07 53.0022 C3HO+ 1 53.0022 -0.4 53.0386 C4H5+ 1 53.0386 0.25 53.9975 C2NO+ 1 53.9974 0.37 55.0178 C3H3O+ 1 55.0178 -1.29 55.0542 C4H7+ 1 55.0542 -0.3 57.0699 C4H9+ 1 57.0699 -0.29 65.0385 C5H5+ 1 65.0386 -1.02 67.0542 C5H7+ 1 67.0542 -0.25 67.9892 C3O2+ 1 67.9893 -0.75 69.0334 C4H5O+ 1 69.0335 -0.89 69.0698 C5H9+ 1 69.0699 -0.82 71.0855 C5H11+ 1 71.0855 -0.66 79.0542 C6H7+ 1 79.0542 -0.84 81.0698 C6H9+ 1 81.0699 -0.45 83.0854 C6H11+ 1 83.0855 -1.16 85.1011 C6H13+ 1 85.1012 -0.67 91.0542 C7H7+ 1 91.0542 -0.18 93.0699 C7H9+ 1 93.0699 0.04 95.0491 C6H7O+ 1 95.0491 -0.22 95.0855 C7H11+ 1 95.0855 -0.49 97.1012 C7H13+ 1 97.1012 0.44 105.0446 C6H5N2+ 1 105.0447 -1.19 105.0699 C8H9+ 1 105.0699 -0.16 107.0491 C7H7O+ 1 107.0491 -0.39 109.0648 C7H9O+ 1 109.0648 0.35 109.1012 C8H13+ 1 109.1012 0.21 117.0697 C9H9+ 1 117.0699 -1.51 119.0493 C8H7O+ 1 119.0491 1.17 119.0856 C9H11+ 1 119.0855 0.45 120.057 C8H8O+ 1 120.057 0.28 120.0933 C9H12+ 1 120.0934 -0.51 121.0648 C8H9O+ 1 121.0648 -0.26 121.1012 C9H13+ 1 121.1012 -0.22 123.0804 C8H11O+ 1 123.0804 -0.66 131.0856 C10H11+ 1 131.0855 0.71 133.0647 C9H9O+ 1 133.0648 -0.46 134.0725 C9H10O+ 1 134.0726 -0.87 135.0804 C9H11O+ 1 135.0804 -0.6 135.1167 C10H15+ 1 135.1168 -0.87 145.1011 C11H13+ 1 145.1012 -0.18 147.0804 C10H11O+ 1 147.0804 -0.21 148.0882 C10H12O+ 1 148.0883 -0.31 149.0961 C10H13O+ 1 149.0961 -0.08 159.1169 C12H15+ 1 159.1168 0.27 161.0961 C11H13O+ 1 161.0961 -0.01 163.1117 C11H15O+ 1 163.1117 -0.07 173.1326 C13H17+ 1 173.1325 0.6 175.1115 C12H15O+ 1 175.1117 -1.49 177.1272 C12H17O+ 1 177.1274 -0.86 191.1429 C13H19O+ 1 191.143 -0.9 218.1666 C15H22O+ 1 218.1665 0.52 233.19 C16H25O+ 1 233.19 -0.09 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 51.0228 4545 2 53.0022 38935.7 17 53.0386 14478 6 53.9975 10203.5 4 55.0178 3193.7 1 55.0542 38599.7 17 57.0699 1051732.1 466 65.0385 3084.5 1 67.0542 16166.6 7 67.9892 11102.2 4 69.0334 5896.6 2 69.0698 84015.5 37 71.0855 940615.1 417 79.0542 112979.2 50 81.0698 198370 87 83.0854 23644.8 10 85.1011 297621.5 131 91.0542 67993.3 30 93.0699 87814.6 38 95.0491 31865.9 14 95.0855 16557.8 7 97.1012 2813.3 1 105.0446 19056.9 8 105.0699 48104.4 21 107.0491 2252882.8 999 109.0648 44751.9 19 109.1012 6199.2 2 117.0697 11137.5 4 119.0493 25815.8 11 119.0856 17700.3 7 120.057 43354.1 19 120.0933 11046.4 4 121.0648 2208619.2 979 121.1012 161897.7 71 123.0804 19109.8 8 131.0856 29663.6 13 133.0647 293712.9 130 134.0725 41024.1 18 135.0804 121967 54 135.1167 6122.4 2 145.1011 20498.7 9 147.0804 87399.5 38 148.0882 942967.7 418 149.0961 439016.2 194 159.1169 17075.7 7 161.0961 11475.8 5 163.1117 17781.4 7 173.1326 4890.8 2 175.1115 14273 6 177.1272 3119.4 1 191.1429 27927.4 12 218.1666 14881.2 6 233.19 377661.7 167 //