ACCESSION: MSBNK-CASMI_2016-SM827002
RECORD_TITLE: Dicyclohexyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8270

CH$NAME: Dicyclohexyl phthalate
CH$NAME: Dicyclohexyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆O₄
CH$EXACT_MASS: 330.18311
CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1
CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
CH$LINK: CAS 84-62-8
CH$LINK: CHEBI 34693
CH$LINK: KEGG C14529
CH$LINK: PUBCHEM CID:6777
CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6519
CH$LINK: COMPTOX DTXSID5025021

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.107 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 331.1899
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904
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 2.3.1

PK$SPLASH: splash10-0002-0900000000-323aabb78a0f17636216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.6
  65.0389 C5H5+ 1 65.0386 4.73
  83.0855 C6H11+ 1 83.0855 -0.31
  121.0283 C7H5O2+ 1 121.0284 -0.52
  149.0233 C8H5O3+ 1 149.0233 -0.22
  163.0389 C9H7O3+ 1 163.039 -0.15
  167.0338 C8H7O4+ 1 167.0339 -0.28
  181.0494 C9H9O4+ 1 181.0495 -0.58
  231.1016 C14H15O3+ 1 231.1016 0.09
  249.1121 C14H17O4+ 1 249.1121 -0.15
  331.1903 C20H27O4+ 1 331.1904 -0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0544 295133.8 3
  65.0389 226532.4 2
  83.0855 992051.1 13
  121.0283 490173.5 6
  149.0233 75907032 999
  163.0389 1372835.4 18
  167.0338 17993046 236
  181.0494 1202583.6 15
  231.1016 941512.5 12
  249.1121 6594526 86
  331.1903 1221939.5 16
//