ACCESSION: MSBNK-Eawag-EQ369954
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 17.0 min
AC$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: splash10-0002-0090000000-541093b0b62211fc8a67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.85
69.0345 C4H5O- 1 69.0346 -0.85
83.0502 C5H7O- 1 83.0502 -0.22
133.0657 C9H9O- 1 133.0659 -1.49
134.0373 C8H6O2- 1 134.0373 -0.58
147.0815 C10H11O- 1 147.0815 -0.47
151.0403 C8H7O3- 1 151.0401 1.47
159.0812 C11H11O- 1 159.0815 -2
160.0892 C11H12O- 1 160.0894 -1.02
161.0971 C11H13O- 1 161.0972 -0.43
175.1128 C12H15O- 1 175.1128 0.01
177.0556 C10H9O3- 1 177.0557 -0.44
185.097 C13H13O- 1 185.0972 -1.24
187.1126 C13H15O- 1 187.1128 -1.44
193.0868 C11H13O3- 1 193.087 -0.87
203.0714 C12H11O3- 1 203.0714 0.01
203.144 C14H19O- 1 203.1441 -0.68
213.1284 C15H17O- 1 213.1285 -0.18
215.1439 C15H19O- 1 215.1441 -1.06
217.1596 C15H21O- 1 217.1598 -0.87
219.1754 C15H23O- 1 219.1754 -0.09
229.123 C15H17O2- 1 229.1234 -1.85
231.139 C15H19O2- 1 231.1391 -0.27
232.1833 C16H24O- 1 232.1833 0.16
233.1909 C16H25O- 1 233.1911 -0.94
245.191 C17H25O- 1 245.1911 -0.49
246.1258 C15H18O3- 1 246.1261 -1.47
247.2066 C17H27O- 1 247.2067 -0.72
259.2068 C18H27O- 1 259.2067 0.16
261.2222 C18H29O- 1 261.2224 -0.88
264.1728 C16H24O3- 1 264.1731 -0.92
271.2068 C19H27O- 1 271.2067 0.19
273.2223 C19H29O- 1 273.2224 -0.25
289.2536 C20H33O- 1 289.2537 -0.2
295.2065 C21H27O- 1 295.2067 -0.71
297.2225 C21H29O- 1 297.2224 0.34
299.238 C21H31O- 1 299.238 -0.03
313.2172 C21H29O2- 1 313.2173 -0.3
315.2327 C21H31O2- 1 315.233 -0.77
317.2484 C21H33O2- 1 317.2486 -0.55
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
57.0345 159550.2 20
69.0345 16039.1 2
83.0502 367536.6 47
133.0657 14451.2 1
134.0373 36125.8 4
147.0815 37988.3 4
151.0403 14387.6 1
159.0812 271215.9 34
160.0892 21134.5 2
161.0971 35111.2 4
175.1128 16919.7 2
177.0556 241830 31
185.097 139062.4 17
187.1126 15745.4 2
193.0868 9251.4 1
203.0714 78576.3 10
203.144 22216.4 2
213.1284 277155 35
215.1439 12903.9 1
217.1596 9079.4 1
219.1754 159281.2 20
229.123 14394 1
231.139 314091.3 40
232.1833 22369.2 2
233.1909 15774.5 2
245.191 7751392.5 999
246.1258 25244.9 3
247.2066 34391.2 4
259.2068 15296.7 1
261.2222 99411 12
264.1728 23252.8 2
271.2068 2320223.5 299
273.2223 156793.9 20
289.2536 46831.6 6
295.2065 83848.5 10
297.2225 48127.8 6
299.238 4759872 613
313.2172 84594.1 10
315.2327 440721.9 56
317.2484 975625.2 125
//
