ACCESSION: MSBNK-Antwerp_Univ-AN114927
RECORD_TITLE: Monocyclohexyl phthalate; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1493
AC$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 34755.01
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$SPLASH: splash10-002b-9100000000-25ce447caeb76626a084
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0246 C6H3- 1 75.024 7.87
  77.0401 C6H5- 1 77.0397 5.41
  95.0511 C6H7O- 1 95.0502 9.05
  97.0659 C6H9O- 1 97.0659 0.05
  99.0824 C6H11O- 1 99.0815 8.27
  121.0301 C7H5O2- 1 121.0295 4.63
  147.0088 C8H3O3- 1 147.0088 0.55
  175.1136 C12H15O- 1 175.1128 4.21
  247.099 C14H15O4- 1 247.0976 5.63
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  75.0246 1978.1 221
  77.0401 8925.5 999
  95.0511 2916.3 326
  97.0659 8168.4 914
  99.0824 255.6 28
  121.0301 1990.2 222
  147.0088 1233.6 138
  175.1136 690.9 77
  247.099 766.5 85
//