ACCESSION: MSBNK-Eawag-EQ369903
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0ac0-6940000000-3093ec43fb3f308b4a8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0385 C4H5+ 1 53.0386 -2.2
53.9975 C2NO+ 1 53.9974 0.37
55.0542 C4H7+ 1 55.0542 -0.12
57.0699 C4H9+ 1 57.0699 -0.29
67.0542 C5H7+ 1 67.0542 -0.55
69.0698 C5H9+ 1 69.0699 -0.82
71.0855 C5H11+ 1 71.0855 -0.8
77.0382 C6H5+ 1 77.0386 -4.89
79.0542 C6H7+ 1 79.0542 -0.97
81.0698 C6H9+ 1 81.0699 -0.45
83.0855 C6H11+ 1 83.0855 -0.8
85.1011 C6H13+ 1 85.1012 -0.55
89.0598 C4H9O2+ 1 89.0597 1.51
91.0541 C7H7+ 1 91.0542 -1.17
93.0698 C7H9+ 1 93.0699 -0.39
95.0491 C6H7O+ 1 95.0491 -0.54
95.0855 C7H11+ 1 95.0855 -0.18
97.1012 C7H13+ 1 97.1012 0.34
105.0698 C8H9+ 1 105.0699 -0.54
107.0491 C7H7O+ 1 107.0491 -0.48
109.0648 C7H9O+ 1 109.0648 -0.29
109.101 C8H13+ 1 109.1012 -1.8
119.0493 C8H7O+ 1 119.0491 1.5
119.0856 C9H11+ 1 119.0855 0.45
120.0571 C8H8O+ 1 120.057 0.95
121.0648 C8H9O+ 1 121.0648 -0.26
121.1012 C9H13+ 1 121.1012 -0.14
123.0803 C8H11O+ 1 123.0804 -1.56
131.0856 C10H11+ 1 131.0855 0.56
133.0648 C9H9O+ 1 133.0648 -0.31
134.0726 C9H10O+ 1 134.0726 -0.27
135.0804 C9H11O+ 1 135.0804 -0.45
135.1168 C10H15+ 1 135.1168 -0.2
145.1013 C11H13+ 1 145.1012 0.57
147.0802 C10H11O+ 1 147.0804 -1.37
148.0882 C10H12O+ 1 148.0883 -0.38
149.0961 C10H13O+ 1 149.0961 -0.08
159.1167 C12H15+ 1 159.1168 -0.8
163.1116 C11H15O+ 1 163.1117 -0.68
173.1322 C13H17+ 1 173.1325 -1.43
175.1117 C12H15O+ 1 175.1117 -0.01
177.1278 C12H17O+ 1 177.1274 2.31
191.143 C13H19O+ 1 191.143 -0.01
218.1662 C15H22O+ 1 218.1665 -1.36
233.19 C16H25O+ 1 233.19 0.03
247.2053 C17H27O+ 1 247.2056 -1.42
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0022 28341.7 8
53.0385 4698.6 1
53.9975 4185.5 1
55.0542 26492.1 8
57.0699 1308903.1 401
67.0542 14218.9 4
69.0698 133588.2 40
71.0855 1846980.4 566
77.0382 11439.8 3
79.0542 40693.4 12
81.0698 270335.9 82
83.0855 41853 12
85.1011 898583.1 275
89.0598 8045.9 2
91.0541 11664.2 3
93.0698 15333.9 4
95.0491 4021.8 1
95.0855 12097.8 3
97.1012 4866.8 1
105.0698 11349.2 3
107.0491 2957004 906
109.0648 12050.2 3
109.101 3654 1
119.0493 20191.8 6
119.0856 11481.6 3
120.0571 11701.9 3
121.0648 1793125.4 549
121.1012 92909.5 28
123.0803 14987.3 4
131.0856 15876.1 4
133.0648 39352.7 12
134.0726 10442 3
135.0804 147942 45
135.1168 10271.5 3
145.1013 13072.8 4
147.0802 40166.1 12
148.0882 351169.2 107
149.0961 531777 163
159.1167 24036.4 7
163.1116 46434.1 14
173.1322 5478.1 1
175.1117 139434.1 42
177.1278 18455.2 5
191.143 41255.4 12
218.1662 21132.9 6
233.19 3257861 999
247.2053 4271.4 1
//
