MassBank Record: EQ369959



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369959
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-0006-0900000000-8e666d7a73a71ae71099 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0345 C3H5O- 1 57.0346 -0.85 65.0397 C5H5- 1 65.0397 0.25 67.019 C4H3O- 1 67.0189 0.32 69.0346 C4H5O- 1 69.0346 -0.12 79.0189 C5H3O- 1 79.0189 -1.12 89.0397 C7H5- 1 89.0397 0.07 91.0553 C7H7- 1 91.0553 -0.59 93.0345 C6H5O- 1 93.0346 -0.41 108.0219 C6H4O2- 1 108.0217 2.24 115.0553 C9H7- 1 115.0553 0.05 117.0346 C8H5O- 1 117.0346 0.44 119.0502 C8H7O- 1 119.0502 -0.41 121.0294 C7H5O2- 1 121.0295 -1.02 129.0707 C10H9- 1 129.071 -2.28 130.0423 C9H6O- 1 130.0424 -0.72 131.0502 C9H7O- 1 131.0502 -0.67 131.0867 C10H11- 1 131.0866 0.35 132.0218 C8H4O2- 1 132.0217 0.92 133.0659 C9H9O- 1 133.0659 -0.21 134.0369 C8H6O2- 1 134.0373 -3.27 141.0346 C10H5O- 1 141.0346 0.01 143.0502 C10H7O- 1 143.0502 0.01 145.0659 C10H9O- 1 145.0659 -0.13 146.0737 C10H10O- 1 146.0737 0.25 155.0505 C11H7O- 1 155.0502 1.36 156.0581 C11H8O- 1 156.0581 0.23 157.0659 C11H9O- 1 157.0659 0.07 158.0736 C11H10O- 1 158.0737 -0.84 159.0816 C11H11O- 1 159.0815 0.2 167.0502 C12H7O- 1 167.0502 -0.05 169.0661 C12H9O- 1 169.0659 1.13 170.0739 C12H10O- 1 170.0737 0.98 183.0817 C13H11O- 1 183.0815 0.94 193.0655 C14H9O- 1 193.0659 -2.06 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 57.0345 6394.6 7 65.0397 33132.7 41 67.019 8473.5 10 69.0346 1204.2 1 79.0189 4624.3 5 89.0397 19646.8 24 91.0553 16088.5 19 93.0345 4475.2 5 108.0219 1906.5 2 115.0553 38773.4 48 117.0346 190218.2 235 119.0502 10546.2 13 121.0294 5741.6 7 129.0707 1028.2 1 130.0423 11336.9 14 131.0502 7888.9 9 131.0867 9700.4 12 132.0218 4475.3 5 133.0659 47646.9 59 134.0369 1483.5 1 141.0346 133482.8 165 143.0502 806238.8 999 145.0659 8344.4 10 146.0737 6168.5 7 155.0505 4269.7 5 156.0581 8020.9 9 157.0659 44627.8 55 158.0736 1077.9 1 159.0816 98747.9 122 167.0502 18044.2 22 169.0661 10599.9 13 170.0739 2075.8 2 183.0817 15015.8 18 193.0655 13831.9 17 //