MassBank Record: EQ369908



 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369908
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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 17.2 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$SPLASH: splash10-0zi4-9400000000-42cef116986f78259489 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.37 51.0229 C4H3+ 1 51.0229 0.26 52.0307 C4H4+ 1 52.0308 -0.61 53.0022 C3HO+ 1 53.0022 -0.21 53.0386 C4H5+ 1 53.0386 0.06 53.9975 C2NO+ 1 53.9974 0.18 55.0178 C3H3O+ 1 55.0178 -0.2 55.0542 C4H7+ 1 55.0542 0.06 57.0699 C4H9+ 1 57.0699 -0.12 63.0228 C5H3+ 1 63.0229 -2.17 65.0385 C5H5+ 1 65.0386 -0.56 66.0464 C5H6+ 1 66.0464 -0.63 67.0541 C5H7+ 1 67.0542 -1.44 77.0385 C6H5+ 1 77.0386 -1.25 78.0463 C6H6+ 1 78.0464 -0.79 79.0542 C6H7+ 1 79.0542 -0.72 81.0334 C5H5O+ 1 81.0335 -1.37 81.0698 C6H9+ 1 81.0699 -1.44 89.0385 C7H5+ 1 89.0386 -0.75 90.0464 C7H6+ 1 90.0464 -0.24 91.0542 C7H7+ 1 91.0542 -0.18 92.0621 C7H8+ 1 92.0621 0.74 93.0698 C7H9+ 1 93.0699 -0.5 94.0413 C6H6O+ 1 94.0413 -0.6 95.0491 C6H7O+ 1 95.0491 -0.22 102.0464 C8H6+ 1 102.0464 -0.41 103.0542 C8H7+ 1 103.0542 -0.45 104.0621 C8H8+ 1 104.0621 0.66 105.0447 C6H5N2+ 1 105.0447 -0.23 105.0698 C8H9+ 1 105.0699 -0.35 107.0491 C7H7O+ 1 107.0491 -0.57 109.0647 C7H9O+ 1 109.0648 -0.75 115.0542 C9H7+ 1 115.0542 0.03 116.0619 C9H8+ 1 116.0621 -1.65 117.0698 C9H9+ 1 117.0699 -1 119.0857 C9H11+ 1 119.0855 1.37 121.0648 C8H9O+ 1 121.0648 0.15 128.0618 C10H8+ 1 128.0621 -1.57 131.0492 C9H7O+ 1 131.0491 0.37 132.0568 C9H8O+ 1 132.057 -1.34 133.0648 C9H9O+ 1 133.0648 -0.24 147.0803 C10H11O+ 1 147.0804 -0.76 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 50.0151 68088.3 121 51.0229 248333 443 52.0307 1917.3 3 53.0022 67102.6 119 53.0386 260104.6 464 53.9975 15657.6 27 55.0178 24415.7 43 55.0542 23368.1 41 57.0699 12416.1 22 63.0228 3770.7 6 65.0385 131838.7 235 66.0464 19562.9 34 67.0541 11009 19 77.0385 212166.4 378 78.0463 49011.2 87 79.0542 452711.6 808 81.0334 19862.5 35 81.0698 16467.5 29 89.0385 4889.8 8 90.0464 3146 5 91.0542 392736.4 701 92.0621 5587.9 9 93.0698 11435.2 20 94.0413 23023.7 41 95.0491 559282.1 999 102.0464 3256.7 5 103.0542 222315.2 397 104.0621 10883.1 19 105.0447 441392 788 105.0698 229615.4 410 107.0491 55025.3 98 109.0647 4602.4 8 115.0542 81790.3 146 116.0619 5593.1 9 117.0698 13705.8 24 119.0857 3729.6 6 121.0648 15971.7 28 128.0618 21114.9 37 131.0492 10319.8 18 132.0568 9579.5 17 133.0648 134141.9 239 147.0803 5390.3 9 //