MassBank Record: EQ369956



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369956
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-0a4i-0920000000-50251bd6c37ce3b8bfdc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0346 C3H5O- 1 57.0346 -0.5 65.0397 C5H5- 1 65.0397 0.25 69.0345 C4H5O- 1 69.0346 -0.7 83.0502 C5H7O- 1 83.0502 0.02 106.0424 C7H6O- 1 106.0424 0.06 108.0216 C6H4O2- 1 108.0217 -1 121.0293 C7H5O2- 1 121.0295 -1.68 132.058 C9H8O- 1 132.0581 -0.48 133.0659 C9H9O- 1 133.0659 -0.14 134.0373 C8H6O2- 1 134.0373 -0.13 143.0504 C10H7O- 1 143.0502 1.06 145.0659 C10H9O- 1 145.0659 -0.2 146.0738 C10H10O- 1 146.0737 0.32 147.045 C9H7O2- 1 147.0452 -1.11 147.0816 C10H11O- 1 147.0815 0.28 149.0606 C9H9O2- 1 149.0608 -1.43 151.0402 C8H7O3- 1 151.0401 0.94 157.0654 C11H9O- 1 157.0659 -2.79 159.0815 C11H11O- 1 159.0815 -0.12 160.053 C10H8O2- 1 160.053 0.26 160.0893 C11H12O- 1 160.0894 -0.27 161.0971 C11H13O- 1 161.0972 -0.3 163.0765 C10H11O2- 1 163.0765 0.47 170.0737 C12H10O- 1 170.0737 0.1 171.0816 C12H11O- 1 171.0815 0.48 173.097 C12H13O- 1 173.0972 -0.86 174.0685 C11H10O2- 1 174.0686 -1.02 175.0763 C11H11O2- 1 175.0765 -0.7 175.1128 C12H15O- 1 175.1128 -0.28 177.0557 C10H9O3- 1 177.0557 -0.1 183.0815 C13H11O- 1 183.0815 -0.05 185.0972 C13H13O- 1 185.0972 0.01 186.1046 C13H14O- 1 186.105 -2.28 187.1128 C13H15O- 1 187.1128 -0.31 199.1127 C14H15O- 1 199.1128 -0.95 201.1281 C14H17O- 1 201.1285 -1.73 203.0714 C12H11O3- 1 203.0714 0.11 203.1442 C14H19O- 1 203.1441 0.4 209.0971 C15H13O- 1 209.0972 -0.28 211.1125 C15H15O- 1 211.1128 -1.41 213.1285 C15H17O- 1 213.1285 0.19 215.1435 C15H19O- 1 215.1441 -2.92 218.0947 C13H14O3- 1 218.0948 -0.66 219.1753 C15H23O- 1 219.1754 -0.45 227.0713 C14H11O3- 1 227.0714 -0.39 227.1078 C15H15O2- 1 227.1078 -0.01 227.1442 C16H19O- 1 227.1441 0.4 229.1233 C15H17O2- 1 229.1234 -0.58 229.16 C16H21O- 1 229.1598 1.1 231.139 C15H19O2- 1 231.1391 -0.14 245.1911 C17H25O- 1 245.1911 -0.12 255.1752 C18H23O- 1 255.1754 -1.13 269.191 C19H25O- 1 269.1911 -0.4 271.2067 C19H27O- 1 271.2067 -0.03 295.2069 C21H27O- 1 295.2067 0.65 299.238 C21H31O- 1 299.238 -0.26 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 57.0346 134347 29 65.0397 10083.9 2 69.0345 12380.7 2 83.0502 113213.2 24 106.0424 15341.7 3 108.0216 5964.5 1 121.0293 10454.7 2 132.058 8175.6 1 133.0659 221256.2 48 134.0373 72527.5 15 143.0504 13814.6 3 145.0659 68168 14 146.0738 61743.6 13 147.045 5871.1 1 147.0816 84297.1 18 149.0606 6016.2 1 151.0402 21583.6 4 157.0654 6740.3 1 159.0815 4556473.5 999 160.053 8309.1 1 160.0893 31901.6 6 161.0971 75191.2 16 163.0765 7943 1 170.0737 14467.3 3 171.0816 48012.8 10 173.097 39842.6 8 174.0685 22576.3 4 175.0763 9258.1 2 175.1128 100166.7 21 177.0557 470673.9 103 183.0815 55367.2 12 185.0972 2121367 465 186.1046 9530 2 187.1128 69763.5 15 199.1127 20886.5 4 201.1281 11237.8 2 203.0714 104474.9 22 203.1442 21266.9 4 209.0971 70740.1 15 211.1125 12927.8 2 213.1285 528534.1 115 215.1435 10713.9 2 218.0947 11310.7 2 219.1753 21387.1 4 227.0713 5545.7 1 227.1078 25967.7 5 227.1442 7790.2 1 229.1233 42143.3 9 229.16 18293.3 4 231.139 209632.1 45 245.1911 1028481.8 225 255.1752 14464.3 3 269.191 6177.8 1 271.2067 269735.6 59 295.2069 24213.5 5 299.238 9897 2 //