MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EQ369957

2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ369957
RECORD_TITLE: 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-ff5750f8e491be7f5a37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.5
  65.0396 C5H5- 1 65.0397 -0.37
  67.019 C4H3O- 1 67.0189 0.17
  69.0346 C4H5O- 1 69.0346 0.31
  83.0503 C5H7O- 1 83.0502 0.14
  91.0554 C7H7- 1 91.0553 0.4
  106.0423 C7H6O- 1 106.0424 -0.98
  115.0552 C9H7- 1 115.0553 -0.82
  117.0345 C8H5O- 1 117.0346 -0.93
  119.0502 C8H7O- 1 119.0502 -0.15
  121.0294 C7H5O2- 1 121.0295 -0.52
  131.0865 C10H11- 1 131.0866 -0.64
  133.0659 C9H9O- 1 133.0659 -0.14
  134.0375 C8H6O2- 1 134.0373 0.91
  143.0502 C10H7O- 1 143.0502 -0.41
  144.0584 C10H8O- 1 144.0581 2.06
  145.0658 C10H9O- 1 145.0659 -0.4
  146.0737 C10H10O- 1 146.0737 0.11
  147.0813 C10H11O- 1 147.0815 -1.35
  155.0865 C12H11- 1 155.0866 -1.06
  157.0658 C11H9O- 1 157.0659 -0.31
  158.0737 C11H10O- 1 158.0737 -0.09
  159.0815 C11H11O- 1 159.0815 -0.12
  161.0975 C11H13O- 1 161.0972 2.06
  169.0657 C12H9O- 1 169.0659 -0.94
  170.0736 C12H10O- 1 170.0737 -0.37
  171.0816 C12H11O- 1 171.0815 0.13
  173.097 C12H13O- 1 173.0972 -0.8
  175.1129 C12H15O- 1 175.1128 0.35
  177.0557 C10H9O3- 1 177.0557 -0.27
  178.0637 C10H10O3- 1 178.0635 0.66
  183.0815 C13H11O- 1 183.0815 -0.32
  184.0892 C13H12O- 1 184.0894 -0.78
  185.0971 C13H13O- 1 185.0972 -0.26
  187.113 C13H15O- 1 187.1128 0.76
  199.1129 C14H15O- 1 199.1128 0.11
  209.0972 C15H13O- 1 209.0972 0.01
  213.1285 C15H17O- 1 213.1285 0.19
  227.1077 C15H15O2- 1 227.1078 -0.1
  229.16 C16H21O- 1 229.1598 0.83
  245.1911 C17H25O- 1 245.1911 0.17
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  57.0346 72887.4 17
  65.0396 47855 11
  67.019 6777 1
  69.0346 7451.7 1
  83.0503 29969.1 7
  91.0554 8305.5 1
  106.0423 12437.3 2
  115.0552 5591.6 1
  117.0345 12552.3 2
  119.0502 11169.5 2
  121.0294 14970.4 3
  131.0865 17722 4
  133.0659 265844.1 62
  134.0375 6044 1
  143.0502 135970.8 32
  144.0584 4994.5 1
  145.0658 82785.1 19
  146.0737 159097.4 37
  147.0813 19571.5 4
  155.0865 9988.4 2
  157.0658 78313.2 18
  158.0737 12199.6 2
  159.0815 4219030.5 999
  161.0975 9767.3 2
  169.0657 16764.7 3
  170.0736 88924.8 21
  171.0816 34099 8
  173.097 35640.6 8
  175.1129 25314.8 5
  177.0557 11389.6 2
  178.0637 24355.8 5
  183.0815 276824.8 65
  184.0892 9234 2
  185.0971 1015114.9 240
  187.113 13667 3
  199.1129 8423.5 1
  209.0972 81007.7 19
  213.1285 41071.3 9
  227.1077 5566.6 1
  229.16 5248.4 1
  245.1911 6802.5 1
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo