MassBank Record: EQ369903



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369903
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-0ac0-6940000000-3093ec43fb3f308b4a8f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.55 53.0385 C4H5+ 1 53.0386 -2.2 53.9975 C2NO+ 1 53.9974 0.37 55.0542 C4H7+ 1 55.0542 -0.12 57.0699 C4H9+ 1 57.0699 -0.29 67.0542 C5H7+ 1 67.0542 -0.55 69.0698 C5H9+ 1 69.0699 -0.82 71.0855 C5H11+ 1 71.0855 -0.8 77.0382 C6H5+ 1 77.0386 -4.89 79.0542 C6H7+ 1 79.0542 -0.97 81.0698 C6H9+ 1 81.0699 -0.45 83.0855 C6H11+ 1 83.0855 -0.8 85.1011 C6H13+ 1 85.1012 -0.55 89.0598 C4H9O2+ 1 89.0597 1.51 91.0541 C7H7+ 1 91.0542 -1.17 93.0698 C7H9+ 1 93.0699 -0.39 95.0491 C6H7O+ 1 95.0491 -0.54 95.0855 C7H11+ 1 95.0855 -0.18 97.1012 C7H13+ 1 97.1012 0.34 105.0698 C8H9+ 1 105.0699 -0.54 107.0491 C7H7O+ 1 107.0491 -0.48 109.0648 C7H9O+ 1 109.0648 -0.29 109.101 C8H13+ 1 109.1012 -1.8 119.0493 C8H7O+ 1 119.0491 1.5 119.0856 C9H11+ 1 119.0855 0.45 120.0571 C8H8O+ 1 120.057 0.95 121.0648 C8H9O+ 1 121.0648 -0.26 121.1012 C9H13+ 1 121.1012 -0.14 123.0803 C8H11O+ 1 123.0804 -1.56 131.0856 C10H11+ 1 131.0855 0.56 133.0648 C9H9O+ 1 133.0648 -0.31 134.0726 C9H10O+ 1 134.0726 -0.27 135.0804 C9H11O+ 1 135.0804 -0.45 135.1168 C10H15+ 1 135.1168 -0.2 145.1013 C11H13+ 1 145.1012 0.57 147.0802 C10H11O+ 1 147.0804 -1.37 148.0882 C10H12O+ 1 148.0883 -0.38 149.0961 C10H13O+ 1 149.0961 -0.08 159.1167 C12H15+ 1 159.1168 -0.8 163.1116 C11H15O+ 1 163.1117 -0.68 173.1322 C13H17+ 1 173.1325 -1.43 175.1117 C12H15O+ 1 175.1117 -0.01 177.1278 C12H17O+ 1 177.1274 2.31 191.143 C13H19O+ 1 191.143 -0.01 218.1662 C15H22O+ 1 218.1665 -1.36 233.19 C16H25O+ 1 233.19 0.03 247.2053 C17H27O+ 1 247.2056 -1.42 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 53.0022 28341.7 8 53.0385 4698.6 1 53.9975 4185.5 1 55.0542 26492.1 8 57.0699 1308903.1 401 67.0542 14218.9 4 69.0698 133588.2 40 71.0855 1846980.4 566 77.0382 11439.8 3 79.0542 40693.4 12 81.0698 270335.9 82 83.0855 41853 12 85.1011 898583.1 275 89.0598 8045.9 2 91.0541 11664.2 3 93.0698 15333.9 4 95.0491 4021.8 1 95.0855 12097.8 3 97.1012 4866.8 1 105.0698 11349.2 3 107.0491 2957004 906 109.0648 12050.2 3 109.101 3654 1 119.0493 20191.8 6 119.0856 11481.6 3 120.0571 11701.9 3 121.0648 1793125.4 549 121.1012 92909.5 28 123.0803 14987.3 4 131.0856 15876.1 4 133.0648 39352.7 12 134.0726 10442 3 135.0804 147942 45 135.1168 10271.5 3 145.1013 13072.8 4 147.0802 40166.1 12 148.0882 351169.2 107 149.0961 531777 163 159.1167 24036.4 7 163.1116 46434.1 14 173.1322 5478.1 1 175.1117 139434.1 42 177.1278 18455.2 5 191.143 41255.4 12 218.1662 21132.9 6 233.19 3257861 999 247.2053 4271.4 1 //