MassBank Record: EQ369906



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369906
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 17.2 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$SPLASH: splash10-0a59-5900000000-08bba55d7eaad19b6cee PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.0228 C4H3+ 1 51.0229 -2.09 53.0022 C3HO+ 1 53.0022 -0.21 53.0386 C4H5+ 1 53.0386 -0.31 53.9974 C2NO+ 1 53.9974 -0.74 55.0178 C3H3O+ 1 55.0178 -0.93 55.0542 C4H7+ 1 55.0542 -0.12 57.0698 C4H9+ 1 57.0699 -0.64 65.0385 C5H5+ 1 65.0386 -0.87 66.0464 C5H6+ 1 66.0464 -0.33 67.0542 C5H7+ 1 67.0542 -0.99 67.9893 C3O2+ 1 67.9893 -0.3 69.0335 C4H5O+ 1 69.0335 -0.45 69.0698 C5H9+ 1 69.0699 -1.11 71.0855 C5H11+ 1 71.0855 -0.8 77.0384 C6H5+ 1 77.0386 -2.03 78.0464 C6H6+ 1 78.0464 -0.28 79.0542 C6H7+ 1 79.0542 -0.97 81.0335 C5H5O+ 1 81.0335 0.23 81.0698 C6H9+ 1 81.0699 -0.58 85.1011 C6H13+ 1 85.1012 -0.9 91.0542 C7H7+ 1 91.0542 -0.51 92.062 C7H8+ 1 92.0621 -1 93.0699 C7H9+ 1 93.0699 -0.07 94.0413 C6H6O+ 1 94.0413 0.15 95.0491 C6H7O+ 1 95.0491 -0.54 103.0542 C8H7+ 1 103.0542 -0.36 105.0447 C6H5N2+ 1 105.0447 -0.33 105.0698 C8H9+ 1 105.0699 -0.44 106.0776 C8H10+ 1 106.0777 -0.68 107.0491 C7H7O+ 1 107.0491 -0.57 108.0568 C7H8O+ 1 108.057 -1.82 109.0648 C7H9O+ 1 109.0648 0.08 115.0543 C9H7+ 1 115.0542 0.29 116.062 C9H8+ 1 116.0621 -0.19 117.0699 C9H9+ 1 117.0699 0.2 119.0491 C8H7O+ 1 119.0491 -0.43 119.0605 C7H7N2+ 1 119.0604 0.63 119.0855 C9H11+ 1 119.0855 -0.14 120.0569 C8H8O+ 1 120.057 -0.22 120.0934 C9H12+ 1 120.0934 -0.02 121.0648 C8H9O+ 1 121.0648 -0.34 123.0804 C8H11O+ 1 123.0804 -0.34 129.0699 C10H9+ 1 129.0699 0.41 131.0855 C10H11+ 1 131.0855 -0.28 132.0569 C9H8O+ 1 132.057 -0.73 133.0647 C9H9O+ 1 133.0648 -0.46 134.0725 C9H10O+ 1 134.0726 -0.64 135.0804 C9H11O+ 1 135.0804 -0.23 147.0804 C10H11O+ 1 147.0804 -0.35 148.0882 C10H12O+ 1 148.0883 -0.58 149.096 C10H13O+ 1 149.0961 -0.28 161.0964 C11H13O+ 1 161.0961 1.79 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 50.0151 4601.6 3 51.0228 19225.8 12 53.0022 65429.3 43 53.0386 118059.1 78 53.9974 15446.9 10 55.0178 16891 11 55.0542 65415.7 43 57.0698 453200.3 302 65.0385 13954.2 9 66.0464 2375 1 67.0542 15301 10 67.9893 4995.9 3 69.0335 2291.3 1 69.0698 15807.1 10 71.0855 111340 74 77.0384 75063.4 50 78.0464 9484 6 79.0542 535747.3 357 81.0335 10392.3 6 81.0698 146577.7 97 85.1011 11372.3 7 91.0542 427841.5 285 92.062 23964.8 15 93.0699 215883.2 143 94.0413 10776.8 7 95.0491 268260 178 103.0542 60892 40 105.0447 212724.1 141 105.0698 279491.4 186 106.0776 10516.1 7 107.0491 1044751.9 696 108.0568 5095.8 3 109.0648 38660.4 25 115.0543 25644.5 17 116.062 10007.7 6 117.0699 10598.6 7 119.0491 13770.3 9 119.0605 3267.3 2 119.0855 30459.9 20 120.0569 54407.5 36 120.0934 46332.8 30 121.0648 814201.7 542 123.0804 12351.5 8 129.0699 12816.1 8 131.0855 27928.7 18 132.0569 3241.4 2 133.0647 1498950.8 999 134.0725 49430 32 135.0804 21338.3 14 147.0804 115934.4 77 148.0882 239886.2 159 149.096 24618.8 16 161.0964 4040.7 2 //