ACCESSION: MSBNK-Antwerp_Univ-AN114928
RECORD_TITLE: Monocyclohexyl phthalate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1459
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.151 min

MS$FOCUSED_ION: BASE_PEAK 247.0985
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45530.07
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$SPLASH: splash10-004j-9100000000-910b464840aaca6dcad1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.035 C4H5O- 1 69.0346 6.35
  75.0238 C6H3- 1 75.024 -2.91
  77.0399 C6H5- 1 77.0397 3.32
  95.0504 C6H7O- 1 95.0502 1.82
  97.0657 C6H9O- 1 97.0659 -2.12
  99.0835 C6H11O- 1 99.0815 19.72
  121.0297 C7H5O2- 1 121.0295 1.51
  147.0095 C8H3O3- 1 147.0088 4.99
  175.1137 C12H15O- 1 175.1128 5.17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.035 282.5 15
  75.0238 894.1 50
  77.0399 17661.7 999
  95.0504 3985 225
  97.0657 8442.3 477
  99.0835 219.1 12
  121.0297 3987.4 225
  147.0095 1858.2 105
  175.1137 240 13
//