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MassBank Record: MSBNK-Eawag-EQ369956

2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ369956
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-0920000000-50251bd6c37ce3b8bfdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.5
  65.0397 C5H5- 1 65.0397 0.25
  69.0345 C4H5O- 1 69.0346 -0.7
  83.0502 C5H7O- 1 83.0502 0.02
  106.0424 C7H6O- 1 106.0424 0.06
  108.0216 C6H4O2- 1 108.0217 -1
  121.0293 C7H5O2- 1 121.0295 -1.68
  132.058 C9H8O- 1 132.0581 -0.48
  133.0659 C9H9O- 1 133.0659 -0.14
  134.0373 C8H6O2- 1 134.0373 -0.13
  143.0504 C10H7O- 1 143.0502 1.06
  145.0659 C10H9O- 1 145.0659 -0.2
  146.0738 C10H10O- 1 146.0737 0.32
  147.045 C9H7O2- 1 147.0452 -1.11
  147.0816 C10H11O- 1 147.0815 0.28
  149.0606 C9H9O2- 1 149.0608 -1.43
  151.0402 C8H7O3- 1 151.0401 0.94
  157.0654 C11H9O- 1 157.0659 -2.79
  159.0815 C11H11O- 1 159.0815 -0.12
  160.053 C10H8O2- 1 160.053 0.26
  160.0893 C11H12O- 1 160.0894 -0.27
  161.0971 C11H13O- 1 161.0972 -0.3
  163.0765 C10H11O2- 1 163.0765 0.47
  170.0737 C12H10O- 1 170.0737 0.1
  171.0816 C12H11O- 1 171.0815 0.48
  173.097 C12H13O- 1 173.0972 -0.86
  174.0685 C11H10O2- 1 174.0686 -1.02
  175.0763 C11H11O2- 1 175.0765 -0.7
  175.1128 C12H15O- 1 175.1128 -0.28
  177.0557 C10H9O3- 1 177.0557 -0.1
  183.0815 C13H11O- 1 183.0815 -0.05
  185.0972 C13H13O- 1 185.0972 0.01
  186.1046 C13H14O- 1 186.105 -2.28
  187.1128 C13H15O- 1 187.1128 -0.31
  199.1127 C14H15O- 1 199.1128 -0.95
  201.1281 C14H17O- 1 201.1285 -1.73
  203.0714 C12H11O3- 1 203.0714 0.11
  203.1442 C14H19O- 1 203.1441 0.4
  209.0971 C15H13O- 1 209.0972 -0.28
  211.1125 C15H15O- 1 211.1128 -1.41
  213.1285 C15H17O- 1 213.1285 0.19
  215.1435 C15H19O- 1 215.1441 -2.92
  218.0947 C13H14O3- 1 218.0948 -0.66
  219.1753 C15H23O- 1 219.1754 -0.45
  227.0713 C14H11O3- 1 227.0714 -0.39
  227.1078 C15H15O2- 1 227.1078 -0.01
  227.1442 C16H19O- 1 227.1441 0.4
  229.1233 C15H17O2- 1 229.1234 -0.58
  229.16 C16H21O- 1 229.1598 1.1
  231.139 C15H19O2- 1 231.1391 -0.14
  245.1911 C17H25O- 1 245.1911 -0.12
  255.1752 C18H23O- 1 255.1754 -1.13
  269.191 C19H25O- 1 269.1911 -0.4
  271.2067 C19H27O- 1 271.2067 -0.03
  295.2069 C21H27O- 1 295.2067 0.65
  299.238 C21H31O- 1 299.238 -0.26
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  57.0346 134347 29
  65.0397 10083.9 2
  69.0345 12380.7 2
  83.0502 113213.2 24
  106.0424 15341.7 3
  108.0216 5964.5 1
  121.0293 10454.7 2
  132.058 8175.6 1
  133.0659 221256.2 48
  134.0373 72527.5 15
  143.0504 13814.6 3
  145.0659 68168 14
  146.0738 61743.6 13
  147.045 5871.1 1
  147.0816 84297.1 18
  149.0606 6016.2 1
  151.0402 21583.6 4
  157.0654 6740.3 1
  159.0815 4556473.5 999
  160.053 8309.1 1
  160.0893 31901.6 6
  161.0971 75191.2 16
  163.0765 7943 1
  170.0737 14467.3 3
  171.0816 48012.8 10
  173.097 39842.6 8
  174.0685 22576.3 4
  175.0763 9258.1 2
  175.1128 100166.7 21
  177.0557 470673.9 103
  183.0815 55367.2 12
  185.0972 2121367 465
  186.1046 9530 2
  187.1128 69763.5 15
  199.1127 20886.5 4
  201.1281 11237.8 2
  203.0714 104474.9 22
  203.1442 21266.9 4
  209.0971 70740.1 15
  211.1125 12927.8 2
  213.1285 528534.1 115
  215.1435 10713.9 2
  218.0947 11310.7 2
  219.1753 21387.1 4
  227.0713 5545.7 1
  227.1078 25967.7 5
  227.1442 7790.2 1
  229.1233 42143.3 9
  229.16 18293.3 4
  231.139 209632.1 45
  245.1911 1028481.8 225
  255.1752 14464.3 3
  269.191 6177.8 1
  271.2067 269735.6 59
  295.2069 24213.5 5
  299.238 9897 2
//

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