MassBank Record: EQ369958



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369958
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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$SPLASH: splash10-0a4l-0900000000-eb89bd0359bebc9d55fe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0345 C3H5O- 1 57.0346 -1.02 65.0397 C5H5- 1 65.0397 0.25 67.019 C4H3O- 1 67.0189 0.32 69.0347 C4H5O- 1 69.0346 1.18 79.019 C5H3O- 1 79.0189 0.78 83.0502 C5H7O- 1 83.0502 -0.7 89.0395 C7H5- 1 89.0397 -1.5 91.0553 C7H7- 1 91.0553 0.07 93.0346 C6H5O- 1 93.0346 -0.3 106.0424 C7H6O- 1 106.0424 -0.31 107.0503 C7H7O- 1 107.0502 0.2 115.0554 C9H7- 1 115.0553 0.92 117.0346 C8H5O- 1 117.0346 0.36 118.0425 C8H6O- 1 118.0424 0.73 119.0502 C8H7O- 1 119.0502 -0.15 121.0294 C7H5O2- 1 121.0295 -0.77 129.071 C10H9- 1 129.071 -0.11 130.0424 C9H6O- 1 130.0424 0.2 131.0504 C9H7O- 1 131.0502 1.31 131.0866 C10H11- 1 131.0866 -0.49 132.0216 C8H4O2- 1 132.0217 -0.21 132.058 C9H8O- 1 132.0581 -0.4 133.0659 C9H9O- 1 133.0659 -0.21 134.0372 C8H6O2- 1 134.0373 -1.25 141.0346 C10H5O- 1 141.0346 -0.2 143.0502 C10H7O- 1 143.0502 0.01 144.058 C10H8O- 1 144.0581 -0.44 145.0659 C10H9O- 1 145.0659 -0.13 146.0737 C10H10O- 1 146.0737 0.04 147.0815 C10H11O- 1 147.0815 0.08 149.0246 C8H5O3- 1 149.0244 1.43 155.0502 C11H7O- 1 155.0502 -0.31 155.0867 C12H11- 1 155.0866 0.75 156.058 C11H8O- 1 156.0581 -0.66 157.0659 C11H9O- 1 157.0659 0.01 158.0737 C11H10O- 1 158.0737 -0.15 159.0816 C11H11O- 1 159.0815 0.39 167.0501 C12H7O- 1 167.0502 -1.07 169.0659 C12H9O- 1 169.0659 -0.05 170.0737 C12H10O- 1 170.0737 -0.2 171.0815 C12H11O- 1 171.0815 -0.17 173.061 C11H9O2- 1 173.0608 1.31 173.097 C12H13O- 1 173.0972 -1.15 178.0636 C10H10O3- 1 178.0635 0.38 183.0815 C13H11O- 1 183.0815 -0.43 184.0892 C13H12O- 1 184.0894 -0.73 185.0971 C13H13O- 1 185.0972 -0.53 193.0659 C14H9O- 1 193.0659 -0.1 209.0971 C15H13O- 1 209.0972 -0.42 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 57.0345 31724.2 26 65.0397 47636.6 40 67.019 10887.8 9 69.0347 5054.3 4 79.019 1788.8 1 83.0502 1976.5 1 89.0395 1278.6 1 91.0553 21787.9 18 93.0346 5968.1 5 106.0424 4733.5 3 107.0503 2022 1 115.0554 13201.4 11 117.0346 94410.4 79 118.0425 5841.8 4 119.0502 21801.7 18 121.0294 14219.7 11 129.071 1502.8 1 130.0424 8456.6 7 131.0504 8834.4 7 131.0866 31691 26 132.0216 6393.4 5 132.058 7624.8 6 133.0659 176155 148 134.0372 4878.1 4 141.0346 47482.4 39 143.0502 713898.7 601 144.058 1374.6 1 145.0659 35815.8 30 146.0737 73762.9 62 147.0815 2473.5 2 149.0246 2308.2 1 155.0502 1219.6 1 155.0867 5506.7 4 156.058 14739.2 12 157.0659 131912.5 111 158.0737 9320.5 7 159.0816 1185982.8 999 167.0501 17803.9 14 169.0659 30276.2 25 170.0737 35206.7 29 171.0815 8449.2 7 173.061 1636.4 1 173.097 4499.3 3 178.0636 13900.4 11 183.0815 108333.7 91 184.0892 2590.1 2 185.0971 79998 67 193.0659 16287.9 13 209.0971 18889.9 15 //