ACCESSION: MSBNK-Eawag-EQ369906
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a59-5900000000-08bba55d7eaad19b6cee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0228 C4H3+ 1 51.0229 -2.09
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 -0.31
53.9974 C2NO+ 1 53.9974 -0.74
55.0178 C3H3O+ 1 55.0178 -0.93
55.0542 C4H7+ 1 55.0542 -0.12
57.0698 C4H9+ 1 57.0699 -0.64
65.0385 C5H5+ 1 65.0386 -0.87
66.0464 C5H6+ 1 66.0464 -0.33
67.0542 C5H7+ 1 67.0542 -0.99
67.9893 C3O2+ 1 67.9893 -0.3
69.0335 C4H5O+ 1 69.0335 -0.45
69.0698 C5H9+ 1 69.0699 -1.11
71.0855 C5H11+ 1 71.0855 -0.8
77.0384 C6H5+ 1 77.0386 -2.03
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.97
81.0335 C5H5O+ 1 81.0335 0.23
81.0698 C6H9+ 1 81.0699 -0.58
85.1011 C6H13+ 1 85.1012 -0.9
91.0542 C7H7+ 1 91.0542 -0.51
92.062 C7H8+ 1 92.0621 -1
93.0699 C7H9+ 1 93.0699 -0.07
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.54
103.0542 C8H7+ 1 103.0542 -0.36
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0698 C8H9+ 1 105.0699 -0.44
106.0776 C8H10+ 1 106.0777 -0.68
107.0491 C7H7O+ 1 107.0491 -0.57
108.0568 C7H8O+ 1 108.057 -1.82
109.0648 C7H9O+ 1 109.0648 0.08
115.0543 C9H7+ 1 115.0542 0.29
116.062 C9H8+ 1 116.0621 -0.19
117.0699 C9H9+ 1 117.0699 0.2
119.0491 C8H7O+ 1 119.0491 -0.43
119.0605 C7H7N2+ 1 119.0604 0.63
119.0855 C9H11+ 1 119.0855 -0.14
120.0569 C8H8O+ 1 120.057 -0.22
120.0934 C9H12+ 1 120.0934 -0.02
121.0648 C8H9O+ 1 121.0648 -0.34
123.0804 C8H11O+ 1 123.0804 -0.34
129.0699 C10H9+ 1 129.0699 0.41
131.0855 C10H11+ 1 131.0855 -0.28
132.0569 C9H8O+ 1 132.057 -0.73
133.0647 C9H9O+ 1 133.0648 -0.46
134.0725 C9H10O+ 1 134.0726 -0.64
135.0804 C9H11O+ 1 135.0804 -0.23
147.0804 C10H11O+ 1 147.0804 -0.35
148.0882 C10H12O+ 1 148.0883 -0.58
149.096 C10H13O+ 1 149.0961 -0.28
161.0964 C11H13O+ 1 161.0961 1.79
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
50.0151 4601.6 3
51.0228 19225.8 12
53.0022 65429.3 43
53.0386 118059.1 78
53.9974 15446.9 10
55.0178 16891 11
55.0542 65415.7 43
57.0698 453200.3 302
65.0385 13954.2 9
66.0464 2375 1
67.0542 15301 10
67.9893 4995.9 3
69.0335 2291.3 1
69.0698 15807.1 10
71.0855 111340 74
77.0384 75063.4 50
78.0464 9484 6
79.0542 535747.3 357
81.0335 10392.3 6
81.0698 146577.7 97
85.1011 11372.3 7
91.0542 427841.5 285
92.062 23964.8 15
93.0699 215883.2 143
94.0413 10776.8 7
95.0491 268260 178
103.0542 60892 40
105.0447 212724.1 141
105.0698 279491.4 186
106.0776 10516.1 7
107.0491 1044751.9 696
108.0568 5095.8 3
109.0648 38660.4 25
115.0543 25644.5 17
116.062 10007.7 6
117.0699 10598.6 7
119.0491 13770.3 9
119.0605 3267.3 2
119.0855 30459.9 20
120.0569 54407.5 36
120.0934 46332.8 30
121.0648 814201.7 542
123.0804 12351.5 8
129.0699 12816.1 8
131.0855 27928.7 18
132.0569 3241.4 2
133.0647 1498950.8 999
134.0725 49430 32
135.0804 21338.3 14
147.0804 115934.4 77
148.0882 239886.2 159
149.096 24618.8 16
161.0964 4040.7 2
//
