MassBank Record: EQ369957



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369957
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-0a4i-0900000000-ff5750f8e491be7f5a37 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0346 C3H5O- 1 57.0346 -0.5 65.0396 C5H5- 1 65.0397 -0.37 67.019 C4H3O- 1 67.0189 0.17 69.0346 C4H5O- 1 69.0346 0.31 83.0503 C5H7O- 1 83.0502 0.14 91.0554 C7H7- 1 91.0553 0.4 106.0423 C7H6O- 1 106.0424 -0.98 115.0552 C9H7- 1 115.0553 -0.82 117.0345 C8H5O- 1 117.0346 -0.93 119.0502 C8H7O- 1 119.0502 -0.15 121.0294 C7H5O2- 1 121.0295 -0.52 131.0865 C10H11- 1 131.0866 -0.64 133.0659 C9H9O- 1 133.0659 -0.14 134.0375 C8H6O2- 1 134.0373 0.91 143.0502 C10H7O- 1 143.0502 -0.41 144.0584 C10H8O- 1 144.0581 2.06 145.0658 C10H9O- 1 145.0659 -0.4 146.0737 C10H10O- 1 146.0737 0.11 147.0813 C10H11O- 1 147.0815 -1.35 155.0865 C12H11- 1 155.0866 -1.06 157.0658 C11H9O- 1 157.0659 -0.31 158.0737 C11H10O- 1 158.0737 -0.09 159.0815 C11H11O- 1 159.0815 -0.12 161.0975 C11H13O- 1 161.0972 2.06 169.0657 C12H9O- 1 169.0659 -0.94 170.0736 C12H10O- 1 170.0737 -0.37 171.0816 C12H11O- 1 171.0815 0.13 173.097 C12H13O- 1 173.0972 -0.8 175.1129 C12H15O- 1 175.1128 0.35 177.0557 C10H9O3- 1 177.0557 -0.27 178.0637 C10H10O3- 1 178.0635 0.66 183.0815 C13H11O- 1 183.0815 -0.32 184.0892 C13H12O- 1 184.0894 -0.78 185.0971 C13H13O- 1 185.0972 -0.26 187.113 C13H15O- 1 187.1128 0.76 199.1129 C14H15O- 1 199.1128 0.11 209.0972 C15H13O- 1 209.0972 0.01 213.1285 C15H17O- 1 213.1285 0.19 227.1077 C15H15O2- 1 227.1078 -0.1 229.16 C16H21O- 1 229.1598 0.83 245.1911 C17H25O- 1 245.1911 0.17 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 57.0346 72887.4 17 65.0396 47855 11 67.019 6777 1 69.0346 7451.7 1 83.0503 29969.1 7 91.0554 8305.5 1 106.0423 12437.3 2 115.0552 5591.6 1 117.0345 12552.3 2 119.0502 11169.5 2 121.0294 14970.4 3 131.0865 17722 4 133.0659 265844.1 62 134.0375 6044 1 143.0502 135970.8 32 144.0584 4994.5 1 145.0658 82785.1 19 146.0737 159097.4 37 147.0813 19571.5 4 155.0865 9988.4 2 157.0658 78313.2 18 158.0737 12199.6 2 159.0815 4219030.5 999 161.0975 9767.3 2 169.0657 16764.7 3 170.0736 88924.8 21 171.0816 34099 8 173.097 35640.6 8 175.1129 25314.8 5 177.0557 11389.6 2 178.0637 24355.8 5 183.0815 276824.8 65 184.0892 9234 2 185.0971 1015114.9 240 187.113 13667 3 199.1129 8423.5 1 209.0972 81007.7 19 213.1285 41071.3 9 227.1077 5566.6 1 229.16 5248.4 1 245.1911 6802.5 1 //