ACCESSION: MSBNK-UFZ-WANA079625AF82PH
RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Dicyclohexylphthalate
CH$NAME: Dicyclohexyl phthalate
CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆O₄
CH$EXACT_MASS: 330.183109312
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.124 min

MS$FOCUSED_ION: BASE_PEAK 331.1904
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3158148.25
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 3.11.2

PK$SPLASH: splash10-0002-0900000000-a111214e6aa9592f3db7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -3.2
  65.0385 C5H5+ 1 65.0386 -1.5
  93.0337 C6H5O+ 1 93.0335 2.39
  121.0285 C7H5O2+ 1 121.0284 0.83
  149.0234 C8H5O3+ 1 149.0233 0.46
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0541 2351.2 33
  65.0385 3268.6 46
  93.0337 2838.8 40
  121.0285 17024.4 242
  149.0234 70262.9 999
//