ACCESSION: MSBNK-Eawag-EQ369901
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0fc0-5966000000-d9848983ef9e95281c07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.64
  69.0698 C5H9+ 1 69.0699 -0.97
  71.0855 C5H11+ 1 71.0855 -0.8
  81.0698 C6H9+ 1 81.0699 -1.19
  85.1011 C6H13+ 1 85.1012 -0.79
  89.0597 C4H9O2+ 1 89.0597 0.27
  107.049 C7H7O+ 1 107.0491 -1.04
  121.0648 C8H9O+ 1 121.0648 0.32
  127.1481 C9H19+ 1 127.1481 -0.53
  133.0644 C9H9O+ 1 133.0648 -2.72
  148.0881 C10H12O+ 1 148.0883 -1.39
  175.1117 C12H15O+ 1 175.1117 -0.35
  191.143 C13H19O+ 1 191.143 -0.48
  233.1899 C16H25O+ 1 233.19 -0.22
  266.2559 C13H34N2O3+ 1 266.2564 -1.89
  301.2525 C21H33O+ 1 301.2526 -0.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0698 583147.1 117
  69.0698 13388.3 2
  71.0855 1753597.4 352
  81.0698 77053.2 15
  85.1011 1235539 248
  89.0597 5331.4 1
  107.049 543370.5 109
  121.0648 12128.8 2
  127.1481 556578.1 111
  133.0644 15853.9 3
  148.0881 11639.5 2
  175.1117 4976347 999
  191.143 5514.6 1
  233.1899 4098616.2 822
  266.2559 36584.4 7
  301.2525 4326409 868
//