ACCESSION: MSBNK-Eawag-EQ369955
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 363.2538
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2486
MS$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: splash10-0002-0590000000-15baf18d32f1d850b65b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.5
69.0346 C4H5O- 1 69.0346 0.46
83.0502 C5H7O- 1 83.0502 -0.1
106.0424 C7H6O- 1 106.0424 0.25
108.0216 C6H4O2- 1 108.0217 -0.91
121.0293 C7H5O2- 1 121.0295 -1.26
132.0581 C9H8O- 1 132.0581 0.2
133.0659 C9H9O- 1 133.0659 -0.21
134.0373 C8H6O2- 1 134.0373 -0.13
145.0658 C10H9O- 1 145.0659 -0.54
146.0739 C10H10O- 1 146.0737 1.28
147.0451 C9H7O2- 1 147.0452 -0.29
147.0815 C10H11O- 1 147.0815 0.01
149.0606 C9H9O2- 1 149.0608 -1.09
151.0401 C8H7O3- 1 151.0401 0.35
159.0815 C11H11O- 1 159.0815 0.01
160.0531 C10H8O2- 1 160.053 0.76
160.0894 C11H12O- 1 160.0894 0.04
161.0972 C11H13O- 1 161.0972 -0.05
163.0764 C10H11O2- 1 163.0765 -0.57
171.0817 C12H11O- 1 171.0815 0.83
173.0607 C11H9O2- 1 173.0608 -0.65
173.0968 C12H13O- 1 173.0972 -2.19
174.0685 C11H10O2- 1 174.0686 -1.02
175.0764 C11H11O2- 1 175.0765 -0.02
175.1128 C12H15O- 1 175.1128 -0.16
177.0557 C10H9O3- 1 177.0557 -0.16
183.0817 C13H11O- 1 183.0815 1.15
185.0971 C13H13O- 1 185.0972 -0.37
186.1048 C13H14O- 1 186.105 -1.2
187.1127 C13H15O- 1 187.1128 -0.95
189.0918 C12H13O2- 1 189.0921 -1.39
191.0715 C11H11O3- 1 191.0714 0.64
199.0763 C13H11O2- 1 199.0765 -0.52
199.1131 C14H15O- 1 199.1128 1.26
200.0845 C13H12O2- 1 200.0843 1.16
201.1284 C14H17O- 1 201.1285 -0.29
203.0714 C12H11O3- 1 203.0714 0.31
203.144 C14H19O- 1 203.1441 -0.88
209.0973 C15H13O- 1 209.0972 0.72
213.1285 C15H17O- 1 213.1285 0.19
215.1435 C15H19O- 1 215.1441 -3.06
217.1606 C15H21O- 1 217.1598 3.55
218.0946 C13H14O3- 1 218.0948 -0.93
219.1754 C15H23O- 1 219.1754 -0.13
227.1076 C15H15O2- 1 227.1078 -0.5
229.1233 C15H17O2- 1 229.1234 -0.41
229.1596 C16H21O- 1 229.1598 -0.82
231.139 C15H19O2- 1 231.1391 -0.27
232.1831 C16H24O- 1 232.1833 -0.79
233.1915 C16H25O- 1 233.1911 1.55
245.191 C17H25O- 1 245.1911 -0.32
246.1263 C15H18O3- 1 246.1261 0.52
247.2063 C17H27O- 1 247.2067 -1.9
255.1754 C18H23O- 1 255.1754 -0.31
259.2065 C18H27O- 1 259.2067 -0.77
261.2224 C18H29O- 1 261.2224 0.19
264.1728 C16H24O3- 1 264.1731 -0.92
269.1906 C19H25O- 1 269.1911 -1.67
271.2068 C19H27O- 1 271.2067 0.08
273.2221 C19H29O- 1 273.2224 -0.91
283.2065 C20H27O- 1 283.2067 -1.02
289.2539 C20H33O- 1 289.2537 0.62
295.2066 C21H27O- 1 295.2067 -0.4
297.2223 C21H29O- 1 297.2224 -0.37
299.2379 C21H31O- 1 299.238 -0.36
313.2173 C21H29O2- 1 313.2173 -0.01
315.2328 C21H31O2- 1 315.233 -0.58
317.2484 C21H33O2- 1 317.2486 -0.55
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
57.0346 199636.1 40
69.0346 13537.5 2
83.0502 222842.5 45
106.0424 16457.6 3
108.0216 5997.9 1
121.0293 8597.7 1
132.0581 14074.8 2
133.0659 113076.5 22
134.0373 119320.5 24
145.0658 25355.4 5
146.0739 15588.9 3
147.0451 8512.1 1
147.0815 86975.7 17
149.0606 8661.2 1
151.0401 38884.5 7
159.0815 2080768.5 421
160.0531 12709.4 2
160.0894 73253.2 14
161.0972 101594.7 20
163.0764 14032.9 2
171.0817 18633.1 3
173.0607 8353.3 1
173.0968 19071.2 3
174.0685 33382.6 6
175.0764 14702.5 2
175.1128 67143.8 13
177.0557 805525.9 163
183.0817 6550.1 1
185.0971 1103615.5 223
186.1048 24353.5 4
187.1127 57883.9 11
189.0918 8295.4 1
191.0715 6343.6 1
199.0763 6422.5 1
199.1131 17221.1 3
200.0845 9528.4 1
201.1284 6615.3 1
203.0714 208905.3 42
203.144 30239.9 6
209.0973 25649.9 5
213.1285 611543.9 123
215.1435 10824.3 2
217.1606 11401.3 2
218.0946 21325.5 4
219.1754 116237.8 23
227.1076 15686.2 3
229.1233 41886.8 8
229.1596 12155 2
231.139 451652.9 91
232.1831 8278.2 1
233.1915 6032.7 1
245.191 4930700.5 999
246.1263 6908.6 1
247.2063 15432.9 3
255.1754 7398 1
259.2065 9421.3 1
261.2224 34645.7 7
264.1728 7979.9 1
269.1906 13786.4 2
271.2068 1522745.8 308
273.2221 41941.7 8
283.2065 6383.9 1
289.2539 6055.4 1
295.2066 90471.3 18
297.2223 10099.9 2
299.2379 434798.7 88
313.2173 41327 8
315.2328 24177.5 4
317.2484 31100.4 6
//