ACCESSION: MSBNK-Eawag-EQ369905
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0ac0-3900000000-d785263dc843576d9b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.89
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 -0.37
55.0178 C3H3O+ 1 55.0178 -1.11
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 -0.29
65.0385 C5H5+ 1 65.0386 -1.02
67.0543 C5H7+ 1 67.0542 0.5
67.9893 C3O2+ 1 67.9893 0.14
69.0334 C4H5O+ 1 69.0335 -1.03
69.0699 C5H9+ 1 69.0699 -0.39
71.0855 C5H11+ 1 71.0855 -0.66
77.0384 C6H5+ 1 77.0386 -1.64
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 -0.33
83.0854 C6H11+ 1 83.0855 -0.92
85.1011 C6H13+ 1 85.1012 -0.55
91.0542 C7H7+ 1 91.0542 -0.18
92.062 C7H8+ 1 92.0621 -0.24
93.0699 C7H9+ 1 93.0699 -0.07
95.0491 C6H7O+ 1 95.0491 -0.33
95.0854 C7H11+ 1 95.0855 -1.33
103.0542 C8H7+ 1 103.0542 -0.36
104.0619 C8H8+ 1 104.0621 -1.75
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0699 C8H9+ 1 105.0699 -0.16
106.0775 C8H10+ 1 106.0777 -1.71
107.0491 C7H7O+ 1 107.0491 -0.39
109.0647 C7H9O+ 1 109.0648 -0.56
115.0541 C9H7+ 1 115.0542 -0.93
116.062 C9H8+ 1 116.0621 -0.53
117.0699 C9H9+ 1 117.0699 -0.06
119.0491 C8H7O+ 1 119.0491 -0.35
119.0855 C9H11+ 1 119.0855 -0.39
120.057 C8H8O+ 1 120.057 0.28
120.0934 C9H12+ 1 120.0934 0.48
121.0648 C8H9O+ 1 121.0648 -0.18
121.1011 C9H13+ 1 121.1012 -0.55
123.0803 C8H11O+ 1 123.0804 -1.47
129.0698 C10H9+ 1 129.0699 -0.83
130.0778 C10H10+ 1 130.0777 0.76
131.0856 C10H11+ 1 131.0855 0.33
133.0648 C9H9O+ 1 133.0648 -0.24
134.0726 C9H10O+ 1 134.0726 -0.42
135.0804 C9H11O+ 1 135.0804 -0.6
145.1012 C11H13+ 1 145.1012 0.3
147.0804 C10H11O+ 1 147.0804 -0.15
148.0882 C10H12O+ 1 148.0883 -0.31
149.0961 C10H13O+ 1 149.0961 0.19
159.1167 C12H15+ 1 159.1168 -0.48
161.096 C11H13O+ 1 161.0961 -0.26
163.1119 C11H15O+ 1 163.1117 1.22
175.1116 C12H15O+ 1 175.1117 -1.04
191.143 C13H19O+ 1 191.143 -0.48
233.1899 C16H25O+ 1 233.19 -0.27
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
51.0228 2791.7 1
53.0022 59335.5 30
53.0386 52940.1 27
53.9974 14883.4 7
55.0178 4590.5 2
55.0542 64236.7 33
57.0699 762990.7 392
65.0385 2753.3 1
67.0543 20009.4 10
67.9893 5664.4 2
69.0334 9339.8 4
69.0699 39929.1 20
71.0855 371441.7 191
77.0384 33795.9 17
79.0542 363151.2 187
81.0699 205018.2 105
83.0854 5310.8 2
85.1011 89773.1 46
91.0542 248952.2 128
92.062 5337.3 2
93.0699 200487.1 103
95.0491 116988.8 60
95.0854 10297.7 5
103.0542 16220 8
104.0619 2808.2 1
105.0447 94618.3 48
105.0699 162991.3 83
106.0775 5285 2
107.0491 1939694.6 999
109.0647 49055.1 25
115.0541 12339.3 6
116.062 5497.6 2
117.0699 18499.7 9
119.0491 11220.4 5
119.0855 32079.1 16
120.057 71255.8 36
120.0934 52002.6 26
121.0648 1704361.5 877
121.1011 93417.8 48
123.0803 17436.6 8
129.0698 11109.4 5
130.0778 10527.8 5
131.0856 35029.1 18
133.0648 1147573.1 591
134.0726 75269.6 38
135.0804 66376.2 34
145.1012 9990.2 5
147.0804 159447 82
148.0882 760618.9 391
149.0961 137438.3 70
159.1167 10597.7 5
161.096 9989.3 5
163.1119 2493.9 1
175.1116 4408.8 2
191.143 13332.9 6
233.1899 14662.6 7
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