ACCESSION: MSBNK-Eawag-EQ369909
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 180; 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 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$CHROMATOGRAPHY: RETENTION_TIME 17.2 min
AC$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: splash10-0udi-9200000000-22452febc16758a4096e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.75
55.0542 C4H7+ 1 55.0542 -0.67
63.0229 C5H3+ 1 63.0229 0.06
65.0386 C5H5+ 1 65.0386 -0.25
66.0463 C5H6+ 1 66.0464 -1.39
67.0541 C5H7+ 1 67.0542 -1.29
67.9893 C3O2+ 1 67.9893 0.14
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.66
79.0542 C6H7+ 1 79.0542 -0.59
81.0335 C5H5O+ 1 81.0335 -0.14
81.0697 C6H9+ 1 81.0699 -1.81
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.07
94.0413 C6H6O+ 1 94.0413 0.04
95.0491 C6H7O+ 1 95.0491 -0.22
102.0463 C8H6+ 1 102.0464 -1.09
103.0542 C8H7+ 1 103.0542 -0.26
104.0619 C8H8+ 1 104.0621 -1.55
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0699 C8H9+ 1 105.0699 -0.16
107.0492 C7H7O+ 1 107.0491 0.55
115.0542 C9H7+ 1 115.0542 0.03
121.0645 C8H9O+ 1 121.0648 -2.16
128.062 C10H8+ 1 128.0621 -0.48
131.0491 C9H7O+ 1 131.0491 -0.16
133.0647 C9H9O+ 1 133.0648 -0.91
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 112000.9 273
51.023 409601.8 999
52.0308 9079.4 22
53.0022 49240.4 120
53.0386 223904.5 546
55.0178 12265.8 29
55.0542 8255.1 20
63.0229 16594.7 40
65.0386 169816.1 414
66.0463 21257.4 51
67.0541 4956.7 12
67.9893 2761.3 6
77.0385 173289.7 422
78.0464 41027 100
79.0542 217129.2 529
81.0335 15827.6 38
81.0697 3572 8
89.0385 26476.7 64
90.0464 2660.5 6
91.0542 240349.4 586
94.0413 19537 47
95.0491 400609.6 977
102.0463 10809.5 26
103.0542 105823.8 258
104.0619 9673.5 23
105.0447 285231.1 695
105.0699 53218.4 129
107.0492 17445.7 42
115.0542 56059 136
121.0645 2191.7 5
128.062 22181 54
131.0491 8760.2 21
133.0647 11428.2 27
//
