ACCESSION: MSBNK-Antwerp_Univ-AN114425
RECORD_TITLE: Mono(2-ethylhexyl) 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$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 0.147 min

MS$FOCUSED_ION: BASE_PEAK 277.1463
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 172686.35
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$SPLASH: splash10-004i-1790000000-a721d7e6aa63f254340f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.024 C6H3- 1 75.024 0.06
  77.0402 C6H5- 1 77.0397 6.76
  103.0204 C7H3O- 1 103.0189 14.64
  107.0519 C7H7O- 1 107.0502 15.2
  121.0301 C7H5O2- 1 121.0295 4.66
  122.0356 C7H6O2- 1 122.0373 -14.56
  127.1133 C8H15O- 1 127.1128 3.66
  129.1295 C8H17O- 1 129.1285 7.71
  134.038 C8H6O2- 1 134.0373 4.81
  135.0459 C8H7O2- 1 135.0452 5.25
  147.0091 C8H3O3- 1 147.0088 2.37
  205.1615 C14H21O- 1 205.1598 8.15
  231.1384 C15H19O2- 1 231.1391 -2.85
  233.1559 C15H21O2- 1 233.1547 5.29
  277.1459 C16H21O4- 1 277.1445 4.83
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  75.024 500.2 7
  77.0402 15786.8 242
  103.0204 242.6 3
  107.0519 1953.6 30
  121.0301 8493.3 130
  122.0356 211.5 3
  127.1133 15081.1 231
  129.1295 995.7 15
  134.038 25032.4 384
  135.0459 2467.4 37
  147.0091 5694.6 87
  205.1615 1705 26
  231.1384 320.1 4
  233.1559 6647.2 102
  277.1459 65023 999
//