MassBank Record: EQ369905



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369905
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 17.2 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$SPLASH: splash10-0ac0-3900000000-d785263dc843576d9b69 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -1.89 53.0022 C3HO+ 1 53.0022 -0.02 53.0386 C4H5+ 1 53.0386 -0.12 53.9974 C2NO+ 1 53.9974 -0.37 55.0178 C3H3O+ 1 55.0178 -1.11 55.0542 C4H7+ 1 55.0542 -0.3 57.0699 C4H9+ 1 57.0699 -0.29 65.0385 C5H5+ 1 65.0386 -1.02 67.0543 C5H7+ 1 67.0542 0.5 67.9893 C3O2+ 1 67.9893 0.14 69.0334 C4H5O+ 1 69.0335 -1.03 69.0699 C5H9+ 1 69.0699 -0.39 71.0855 C5H11+ 1 71.0855 -0.66 77.0384 C6H5+ 1 77.0386 -1.64 79.0542 C6H7+ 1 79.0542 -0.59 81.0699 C6H9+ 1 81.0699 -0.33 83.0854 C6H11+ 1 83.0855 -0.92 85.1011 C6H13+ 1 85.1012 -0.55 91.0542 C7H7+ 1 91.0542 -0.18 92.062 C7H8+ 1 92.0621 -0.24 93.0699 C7H9+ 1 93.0699 -0.07 95.0491 C6H7O+ 1 95.0491 -0.33 95.0854 C7H11+ 1 95.0855 -1.33 103.0542 C8H7+ 1 103.0542 -0.36 104.0619 C8H8+ 1 104.0621 -1.75 105.0447 C6H5N2+ 1 105.0447 -0.14 105.0699 C8H9+ 1 105.0699 -0.16 106.0775 C8H10+ 1 106.0777 -1.71 107.0491 C7H7O+ 1 107.0491 -0.39 109.0647 C7H9O+ 1 109.0648 -0.56 115.0541 C9H7+ 1 115.0542 -0.93 116.062 C9H8+ 1 116.0621 -0.53 117.0699 C9H9+ 1 117.0699 -0.06 119.0491 C8H7O+ 1 119.0491 -0.35 119.0855 C9H11+ 1 119.0855 -0.39 120.057 C8H8O+ 1 120.057 0.28 120.0934 C9H12+ 1 120.0934 0.48 121.0648 C8H9O+ 1 121.0648 -0.18 121.1011 C9H13+ 1 121.1012 -0.55 123.0803 C8H11O+ 1 123.0804 -1.47 129.0698 C10H9+ 1 129.0699 -0.83 130.0778 C10H10+ 1 130.0777 0.76 131.0856 C10H11+ 1 131.0855 0.33 133.0648 C9H9O+ 1 133.0648 -0.24 134.0726 C9H10O+ 1 134.0726 -0.42 135.0804 C9H11O+ 1 135.0804 -0.6 145.1012 C11H13+ 1 145.1012 0.3 147.0804 C10H11O+ 1 147.0804 -0.15 148.0882 C10H12O+ 1 148.0883 -0.31 149.0961 C10H13O+ 1 149.0961 0.19 159.1167 C12H15+ 1 159.1168 -0.48 161.096 C11H13O+ 1 161.0961 -0.26 163.1119 C11H15O+ 1 163.1117 1.22 175.1116 C12H15O+ 1 175.1117 -1.04 191.143 C13H19O+ 1 191.143 -0.48 233.1899 C16H25O+ 1 233.19 -0.27 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 51.0228 2791.7 1 53.0022 59335.5 30 53.0386 52940.1 27 53.9974 14883.4 7 55.0178 4590.5 2 55.0542 64236.7 33 57.0699 762990.7 392 65.0385 2753.3 1 67.0543 20009.4 10 67.9893 5664.4 2 69.0334 9339.8 4 69.0699 39929.1 20 71.0855 371441.7 191 77.0384 33795.9 17 79.0542 363151.2 187 81.0699 205018.2 105 83.0854 5310.8 2 85.1011 89773.1 46 91.0542 248952.2 128 92.062 5337.3 2 93.0699 200487.1 103 95.0491 116988.8 60 95.0854 10297.7 5 103.0542 16220 8 104.0619 2808.2 1 105.0447 94618.3 48 105.0699 162991.3 83 106.0775 5285 2 107.0491 1939694.6 999 109.0647 49055.1 25 115.0541 12339.3 6 116.062 5497.6 2 117.0699 18499.7 9 119.0491 11220.4 5 119.0855 32079.1 16 120.057 71255.8 36 120.0934 52002.6 26 121.0648 1704361.5 877 121.1011 93417.8 48 123.0803 17436.6 8 129.0698 11109.4 5 130.0778 10527.8 5 131.0856 35029.1 18 133.0648 1147573.1 591 134.0726 75269.6 38 135.0804 66376.2 34 145.1012 9990.2 5 147.0804 159447 82 148.0882 760618.9 391 149.0961 137438.3 70 159.1167 10597.7 5 161.096 9989.3 5 163.1119 2493.9 1 175.1116 4408.8 2 191.143 13332.9 6 233.1899 14662.6 7 //