ACCESSION: MSBNK-Antwerp_Univ-AN114926
RECORD_TITLE: Monocyclohexyl phthalate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1476
AC$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 56117.64
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$SPLASH: splash10-002b-9120000000-fa1e31a227400afba9e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0248 C6H3- 1 75.024 10.34
  77.0402 C6H5- 1 77.0397 6.69
  95.051 C6H7O- 1 95.0502 7.89
  97.0665 C6H9O- 1 97.0659 6.04
  99.0819 C6H11O- 1 99.0815 3.62
  119.0354 C4H7O4- 1 119.035 3.32
  121.0301 C7H5O2- 1 121.0295 4.6
  147.0094 C8H3O3- 1 147.0088 4.61
  175.1133 C12H15O- 1 175.1128 2.5
  185.0948 C13H13O- 1 185.0972 -13.13
  203.1102 C13H15O2- 1 203.1078 12.24
  247.0981 C14H15O4- 1 247.0976 2.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  75.0248 297.5 19
  77.0402 15375.4 999
  95.051 2192 142
  97.0665 14255.5 926
  99.0819 433.3 28
  119.0354 255.4 16
  121.0301 2679.5 174
  147.0094 1479.3 96
  175.1133 721 46
  185.0948 276.4 17
  203.1102 288.4 18
  247.0981 7462.1 484
//