ACCESSION: MSBNK-Antwerp_Univ-AN114428
RECORD_TITLE: Mono(2-ethylhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1498
AC$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 82659.15
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$SPLASH: splash10-004i-8900000000-624ca5f986162e811148
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0242 C6H3- 1 75.024 2.03
  77.0403 C6H5- 1 77.0397 8.47
  99.0828 C6H11O- 1 99.0815 12.28
  105.0339 C7H5O- 1 105.0346 -6.28
  107.0499 C7H7O- 1 107.0502 -2.97
  119.0136 C7H3O2- 1 119.0139 -1.73
  121.0297 C7H5O2- 1 121.0295 1.78
  125.0978 C8H13O- 1 125.0972 4.72
  127.1131 C8H15O- 1 127.1128 1.99
  134.0377 C8H6O2- 1 134.0373 2.56
  135.0465 C8H7O2- 1 135.0452 10.29
  147.0088 C8H3O3- 1 147.0088 0.39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  75.0242 2781.7 93
  77.0403 29727.9 999
  99.0828 207 6
  105.0339 641.6 21
  107.0499 438.2 14
  119.0136 848 28
  121.0297 5019.1 168
  125.0978 299.7 10
  127.1131 13119 440
  134.0377 11394 382
  135.0465 480.8 16
  147.0088 4349.5 146
//