ACCESSION: MSBNK-Eawag-EQ369953
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 45; 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 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$CHROMATOGRAPHY: RETENTION_TIME 17.0 min
AC$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: splash10-00kb-0097000000-dffd06fca83d46085e35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -2.08
83.0502 C5H7O- 1 83.0502 -0.34
213.1286 C15H17O- 1 213.1285 0.33
219.1755 C15H23O- 1 219.1754 0.32
231.1388 C15H19O2- 1 231.1391 -1.1
245.1911 C17H25O- 1 245.1911 -0.12
246.1257 C15H18O3- 1 246.1261 -1.92
247.2068 C17H27O- 1 247.2067 0.17
261.222 C18H29O- 1 261.2224 -1.34
271.2067 C19H27O- 1 271.2067 -0.18
273.2223 C19H29O- 1 273.2224 -0.25
289.2535 C20H33O- 1 289.2537 -0.55
295.2068 C21H27O- 1 295.2067 0.34
297.2234 C21H29O- 1 297.2224 3.54
299.2379 C21H31O- 1 299.238 -0.36
313.2163 C21H29O2- 1 313.2173 -3.14
315.2327 C21H31O2- 1 315.233 -0.68
317.2483 C21H33O2- 1 317.2486 -0.86
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.0345 24151 2
83.0502 86373.5 9
213.1286 29003.6 3
219.1755 38869.4 4
231.1388 45727.9 5
245.1911 2034120 222
246.1257 12922 1
247.2068 12004.6 1
261.222 31154.7 3
271.2067 500963.5 54
273.2223 67703.5 7
289.2535 29986.7 3
295.2068 10560 1
297.2234 13667.3 1
299.2379 8620513 943
313.2163 30296.9 3
315.2327 940832.7 102
317.2483 9126090 999
//
