ACCESSION: MSBNK-Antwerp_Univ-AN114925
RECORD_TITLE: Monocyclohexyl phthalate; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M-H]-
DATE: 2021.08.06
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1149
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Monocyclohexyl phthalate
CH$NAME: 2-cyclohexyloxycarbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆O₄
CH$EXACT_MASS: 248.1049
CH$SMILES: C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O
CH$IUPAC: InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)
CH$LINK: CAS 7517-36-4
CH$LINK: CHEBI 132609
CH$LINK: PUBCHEM CID:165618
CH$LINK: INCHIKEY PMDKYLLIOLFQPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 145146
CH$LINK: COMPTOX DTXSID3052729

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1457
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 247.0989
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52564.27
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 3.1.1

PK$SPLASH: splash10-0002-9170000000-9c8dae38484b12cf263b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0357 C4H5O- 1 69.0346 15.93
  75.0245 C6H3- 1 75.024 6.34
  77.0401 C6H5- 1 77.0397 5.83
  95.0498 C6H7O- 1 95.0502 -4.26
  97.0665 C6H9O- 1 97.0659 6.71
  119.0153 C7H3O2- 1 119.0139 12.08
  121.0301 C7H5O2- 1 121.0295 4.62
  147.009 C8H3O3- 1 147.0088 1.65
  175.1143 C12H15O- 1 175.1128 8.37
  203.1064 C13H15O2- 1 203.1078 -6.82
  247.0984 C14H15O4- 1 247.0976 3.32
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0357 588.9 35
  75.0245 650.4 38
  77.0401 10340.3 618
  95.0498 1247.4 74
  97.0665 8890.4 531
  119.0153 491.3 29
  121.0301 1915.4 114
  147.009 824.2 49
  175.1143 843.1 50
  203.1064 332.9 19
  247.0984 16712.4 999
//