MassBank Record: EQ369907



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369907
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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 17.2 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$SPLASH: splash10-0a7i-9800000000-3605f5d1d8c60a276d1a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.43 51.0229 C4H3+ 1 51.0229 -0.13 53.0022 C3HO+ 1 53.0022 -0.02 53.0386 C4H5+ 1 53.0386 0.06 53.9974 C2NO+ 1 53.9974 -0.56 55.0178 C3H3O+ 1 55.0178 -0.02 55.0542 C4H7+ 1 55.0542 -0.3 57.0699 C4H9+ 1 57.0699 -0.29 65.0385 C5H5+ 1 65.0386 -0.87 66.0463 C5H6+ 1 66.0464 -1.08 67.0542 C5H7+ 1 67.0542 -0.1 67.9892 C3O2+ 1 67.9893 -1.04 71.0854 C5H11+ 1 71.0855 -1.5 77.0385 C6H5+ 1 77.0386 -1.38 78.0464 C6H6+ 1 78.0464 -0.66 79.0542 C6H7+ 1 79.0542 -0.72 81.0335 C5H5O+ 1 81.0335 -0.39 81.0698 C6H9+ 1 81.0699 -0.58 91.0542 C7H7+ 1 91.0542 -0.18 92.062 C7H8+ 1 92.0621 -0.13 93.0699 C7H9+ 1 93.0699 -0.07 94.0412 C6H6O+ 1 94.0413 -1.02 95.0491 C6H7O+ 1 95.0491 -0.33 103.0542 C8H7+ 1 103.0542 -0.45 104.062 C8H8+ 1 104.0621 -0.5 105.0447 C6H5N2+ 1 105.0447 -0.14 105.0699 C8H9+ 1 105.0699 -0.25 106.0776 C8H10+ 1 106.0777 -1.24 107.0491 C7H7O+ 1 107.0491 -0.57 108.057 C7H8O+ 1 108.057 -0.15 109.0647 C7H9O+ 1 109.0648 -0.75 115.0542 C9H7+ 1 115.0542 -0.32 116.062 C9H8+ 1 116.0621 -0.45 117.0698 C9H9+ 1 117.0699 -0.74 119.0492 C8H7O+ 1 119.0491 0.41 119.0603 C7H7N2+ 1 119.0604 -0.71 119.0855 C9H11+ 1 119.0855 0.2 120.057 C8H8O+ 1 120.057 -0.14 120.0934 C9H12+ 1 120.0934 0.48 121.0648 C8H9O+ 1 121.0648 -0.26 128.062 C10H8+ 1 128.0621 -0.4 129.0697 C10H9+ 1 129.0699 -1.37 130.0776 C10H10+ 1 130.0777 -0.55 131.0491 C9H7O+ 1 131.0491 -0.31 131.0853 C10H11+ 1 131.0855 -1.42 132.0569 C9H8O+ 1 132.057 -0.5 133.0648 C9H9O+ 1 133.0648 -0.24 134.0725 C9H10O+ 1 134.0726 -1.17 147.0804 C10H11O+ 1 147.0804 -0.55 148.0884 C10H12O+ 1 148.0883 0.83 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 50.0151 25675.9 31 51.0229 102763.4 125 53.0022 53251.7 64 53.0386 282840.7 344 53.9974 23301.7 28 55.0178 27916.5 33 55.0542 54224.8 65 57.0699 117220.2 142 65.0385 65749.4 80 66.0463 10304.8 12 67.0542 14391.7 17 67.9892 4087.9 4 71.0854 5647.7 6 77.0385 172196.4 209 78.0464 32150.2 39 79.0542 665733.4 810 81.0335 26495.3 32 81.0698 58568.5 71 91.0542 619006.6 753 92.062 35122.5 42 93.0699 72974.8 88 94.0412 19943.5 24 95.0491 620737.6 755 103.0542 224156.8 272 104.062 13829.4 16 105.0447 477543.7 581 105.0699 570712.9 694 106.0776 8787.1 10 107.0491 284646.1 346 108.057 3757 4 109.0647 15268 18 115.0542 57613.9 70 116.062 12673.4 15 117.0698 28496.4 34 119.0492 4885.4 5 119.0603 3605.9 4 119.0855 30157 36 120.057 11115.1 13 120.0934 5671.5 6 121.0648 123153 149 128.062 16026.3 19 129.0697 10775 13 130.0776 3669.7 4 131.0491 10199 12 131.0853 5379.9 6 132.0569 16358.7 19 133.0648 820887.8 999 134.0725 5558.3 6 147.0804 48055.2 58 148.0884 4168.4 5 //