ACCESSION: MSBNK-Antwerp_Univ-AN113526
RECORD_TITLE: Mono(2-ethylhexyl) terephthalate; 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 1135
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethylhexyl) terephthalate
CH$NAME: 4-(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=C(C=C1)C(=O)O
CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-6-12(4-2)11-20-16(19)14-9-7-13(8-10-14)15(17)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)
CH$LINK: CAS 155603-50-2
CH$LINK: CHEBI 165208
CH$LINK: PUBCHEM CID:154683
CH$LINK: INCHIKEY HRUJAEJKCNCOGW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 136267
CH$LINK: COMPTOX DTXSID80935240

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1499
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 277.1463
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 320591.02
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$SPLASH: splash10-001i-0090000000-b269f47af31ad2f6bd4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0319 C6H4- 1 76.0318 0.4
  77.0393 C6H5- 1 77.0397 -4.24
  120.0218 C7H4O2- 1 120.0217 0.72
  121.0293 C7H5O2- 1 121.0295 -1.61
  127.1116 C8H15O- 1 127.1128 -9.38
  134.0353 C8H6O2- 1 134.0373 -14.76
  137.0966 C9H13O- 1 137.0972 -3.94
  233.155 C15H21O2- 1 233.1547 1.2
  277.1456 C16H21O4- 1 277.1445 3.78
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.0319 8014.1 39
  77.0393 440.4 2
  120.0218 15450.8 75
  121.0293 6746.1 32
  127.1116 221.7 1
  134.0353 357.6 1
  137.0966 324.8 1
  233.155 204749.8 999
  277.1456 56916.8 277
//