ACCESSION: MSBNK-Antwerp_Univ-AN114429
RECORD_TITLE: Mono(2-ethylhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 25eV; 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 1144
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethylhexyl) phthalate
CH$NAME: 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid
CH$NAME: 2-(2-ethylhexoxycarbonyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₂O₄
CH$EXACT_MASS: 278.1518
CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
CH$LINK: CAS 4376-20-9
CH$LINK: CHEBI 17243
CH$LINK: KEGG C03343
CH$LINK: PUBCHEM CID:20393
CH$LINK: INCHIKEY DJDSLBVSSOQSLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19208
CH$LINK: COMPTOX DTXSID2025680

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1491
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 min

MS$FOCUSED_ION: BASE_PEAK 277.1455
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61009.61
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$SPLASH: splash10-004i-9700000000-02e7321904c3861e22ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0198 C3H3O- 1 55.0189 15.93
  75.025 C6H3- 1 75.024 13.54
  77.0403 C6H5- 1 77.0397 8.19
  103.0209 C7H3O- 1 103.0189 18.92
  105.034 C7H5O- 1 105.0346 -5.96
  107.0501 C7H7O- 1 107.0502 -1.22
  111.0835 C7H11O- 1 111.0815 17.72
  119.0163 C7H3O2- 1 119.0139 20.94
  121.0297 C7H5O2- 1 121.0295 1.41
  125.0966 C8H13O- 1 125.0972 -4.67
  127.1132 C8H15O- 1 127.1128 2.51
  134.0383 C8H6O2- 1 134.0373 6.99
  135.0443 C8H7O2- 1 135.0452 -6.65
  147.0088 C8H3O3- 1 147.0088 -0.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0198 217.8 8
  75.025 2736.4 109
  77.0403 24862.9 999
  103.0209 332.2 13
  105.034 252.6 10
  107.0501 679.5 27
  111.0835 245 9
  119.0163 759.3 30
  121.0297 4523.1 181
  125.0966 484.8 19
  127.1132 6976.7 280
  134.0383 3837.7 154
  135.0443 944.2 37
  147.0088 3916.8 157
//