ACCESSION: MSBNK-Eawag-EQ369904
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0ab9-3900000000-d373484ea54fad1ea365
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.07
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.37
55.0178 C3H3O+ 1 55.0178 -1.29
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 -0.29
65.0385 C5H5+ 1 65.0386 -1.02
67.0542 C5H7+ 1 67.0542 -0.25
67.9892 C3O2+ 1 67.9893 -0.75
69.0334 C4H5O+ 1 69.0335 -0.89
69.0698 C5H9+ 1 69.0699 -0.82
71.0855 C5H11+ 1 71.0855 -0.66
79.0542 C6H7+ 1 79.0542 -0.84
81.0698 C6H9+ 1 81.0699 -0.45
83.0854 C6H11+ 1 83.0855 -1.16
85.1011 C6H13+ 1 85.1012 -0.67
91.0542 C7H7+ 1 91.0542 -0.18
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 -0.22
95.0855 C7H11+ 1 95.0855 -0.49
97.1012 C7H13+ 1 97.1012 0.44
105.0446 C6H5N2+ 1 105.0447 -1.19
105.0699 C8H9+ 1 105.0699 -0.16
107.0491 C7H7O+ 1 107.0491 -0.39
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 0.21
117.0697 C9H9+ 1 117.0699 -1.51
119.0493 C8H7O+ 1 119.0491 1.17
119.0856 C9H11+ 1 119.0855 0.45
120.057 C8H8O+ 1 120.057 0.28
120.0933 C9H12+ 1 120.0934 -0.51
121.0648 C8H9O+ 1 121.0648 -0.26
121.1012 C9H13+ 1 121.1012 -0.22
123.0804 C8H11O+ 1 123.0804 -0.66
131.0856 C10H11+ 1 131.0855 0.71
133.0647 C9H9O+ 1 133.0648 -0.46
134.0725 C9H10O+ 1 134.0726 -0.87
135.0804 C9H11O+ 1 135.0804 -0.6
135.1167 C10H15+ 1 135.1168 -0.87
145.1011 C11H13+ 1 145.1012 -0.18
147.0804 C10H11O+ 1 147.0804 -0.21
148.0882 C10H12O+ 1 148.0883 -0.31
149.0961 C10H13O+ 1 149.0961 -0.08
159.1169 C12H15+ 1 159.1168 0.27
161.0961 C11H13O+ 1 161.0961 -0.01
163.1117 C11H15O+ 1 163.1117 -0.07
173.1326 C13H17+ 1 173.1325 0.6
175.1115 C12H15O+ 1 175.1117 -1.49
177.1272 C12H17O+ 1 177.1274 -0.86
191.1429 C13H19O+ 1 191.143 -0.9
218.1666 C15H22O+ 1 218.1665 0.52
233.19 C16H25O+ 1 233.19 -0.09
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
51.0228 4545 2
53.0022 38935.7 17
53.0386 14478 6
53.9975 10203.5 4
55.0178 3193.7 1
55.0542 38599.7 17
57.0699 1051732.1 466
65.0385 3084.5 1
67.0542 16166.6 7
67.9892 11102.2 4
69.0334 5896.6 2
69.0698 84015.5 37
71.0855 940615.1 417
79.0542 112979.2 50
81.0698 198370 87
83.0854 23644.8 10
85.1011 297621.5 131
91.0542 67993.3 30
93.0699 87814.6 38
95.0491 31865.9 14
95.0855 16557.8 7
97.1012 2813.3 1
105.0446 19056.9 8
105.0699 48104.4 21
107.0491 2252882.8 999
109.0648 44751.9 19
109.1012 6199.2 2
117.0697 11137.5 4
119.0493 25815.8 11
119.0856 17700.3 7
120.057 43354.1 19
120.0933 11046.4 4
121.0648 2208619.2 979
121.1012 161897.7 71
123.0804 19109.8 8
131.0856 29663.6 13
133.0647 293712.9 130
134.0725 41024.1 18
135.0804 121967 54
135.1167 6122.4 2
145.1011 20498.7 9
147.0804 87399.5 38
148.0882 942967.7 418
149.0961 439016.2 194
159.1169 17075.7 7
161.0961 11475.8 5
163.1117 17781.4 7
173.1326 4890.8 2
175.1115 14273 6
177.1272 3119.4 1
191.1429 27927.4 12
218.1666 14881.2 6
233.19 377661.7 167
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