ACCESSION: MSBNK-Eawag-EQ369902
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CID:9996032
CH$LINK: INCHIKEY
ZWWRREXSUJTKNN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8171613
CH$LINK: COMPTOX
DTXSID70867920
AC$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 30 (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: splash10-053r-6590000000-f006b9ec7972a9404e26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.29
67.0543 C5H7+ 1 67.0542 0.8
69.0698 C5H9+ 1 69.0699 -0.97
71.0855 C5H11+ 1 71.0855 -0.8
81.0698 C6H9+ 1 81.0699 -0.45
85.1011 C6H13+ 1 85.1012 -0.55
89.0597 C4H9O2+ 1 89.0597 -0.29
107.0491 C7H7O+ 1 107.0491 -0.39
119.0491 C8H7O+ 1 119.0491 -0.43
121.0647 C8H9O+ 1 121.0648 -0.59
127.148 C9H19+ 1 127.1481 -0.68
133.0645 C9H9O+ 1 133.0648 -2.49
135.0801 C9H11O+ 1 135.0804 -2.31
148.0881 C10H12O+ 1 148.0883 -1.12
149.0961 C10H13O+ 1 149.0961 0.06
163.1118 C11H15O+ 1 163.1117 0.48
175.1117 C12H15O+ 1 175.1117 -0.01
233.19 C16H25O+ 1 233.19 -0.14
301.2526 C21H33O+ 1 301.2526 -0.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.0699 1102047 168
67.0543 9226.4 1
69.0698 35298.6 5
71.0855 2320228.8 354
81.0698 166307.6 25
85.1011 1317364.6 201
89.0597 15712.3 2
107.0491 2310255 353
119.0491 12245 1
121.0647 170923.9 26
127.148 60292.1 9
133.0645 14067.5 2
135.0801 18627.2 2
148.0881 14484.7 2
149.0961 57873 8
163.1118 15163.8 2
175.1117 1314965.2 201
233.19 6534383.5 999
301.2526 204082.4 31
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