ACCESSION: MSBNK-Antwerp_Univ-AN114427
RECORD_TITLE: Mono(2-ethylhexyl) 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1483
AC$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 88820.37
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$SPLASH: splash10-004i-4900000000-959779d2fa0299407d9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0244 C6H3- 1 75.024 4.57
  77.0402 C6H5- 1 77.0397 7.07
  107.0502 C7H7O- 1 107.0502 -0.75
  119.0143 C7H3O2- 1 119.0139 3.71
  121.03 C7H5O2- 1 121.0295 3.91
  127.1131 C8H15O- 1 127.1128 2.33
  129.1289 C8H17O- 1 129.1285 3.52
  134.0378 C8H6O2- 1 134.0373 3.71
  135.0459 C8H7O2- 1 135.0452 5.61
  147.0086 C8H3O3- 1 147.0088 -1.13
  155.1094 C9H15O2- 1 155.1078 10.52
  203.1437 C14H19O- 1 203.1441 -2.03
  277.1454 C16H21O4- 1 277.1445 3.12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  75.0244 658.2 28
  77.0402 23168.7 999
  107.0502 1587.4 68
  119.0143 315.5 13
  121.03 6916.9 298
  127.1131 15059.5 649
  129.1289 580.6 25
  134.0378 17798 767
  135.0459 1873.6 80
  147.0086 4478.6 193
  155.1094 332.4 14
  203.1437 266.3 11
  277.1454 1530.2 65
//