ACCESSION: MSBNK-Antwerp_Univ-AN114626
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl)phthalate; 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 1146
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-oxohexyl)phthalate
CH$NAME: 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀O₅
CH$EXACT_MASS: 292.1311
CH$SMILES: CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)
CH$LINK: CAS 40321-98-0
CH$LINK: CHEBI 132606
CH$LINK: PUBCHEM CID:119096
CH$LINK: INCHIKEY HCWNFKHKKHNSSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106412
CH$LINK: COMPTOX DTXSID00865994

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1495
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.670 min

MS$FOCUSED_ION: BASE_PEAK 291.1253
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1238
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 183497.2
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$SPLASH: splash10-00dl-1900000000-04d011a07ba3a2421fd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0347 C3H5O- 1 57.0346 1.29
  59.013 C2H3O2- 1 59.0139 -14.77
  69.0345 C4H5O- 1 69.0346 -0.89
  71.051 C4H7O- 1 71.0502 11.35
  72.0226 C3H4O2- 1 72.0217 13.13
  77.0403 C6H5- 1 77.0397 8.47
  97.0652 C6H9O- 1 97.0659 -7.1
  99.0818 C6H11O- 1 99.0815 2.7
  113.0979 C7H13O- 1 113.0972 6.68
  115.1131 C7H15O- 1 115.1128 2.46
  119.0501 C8H7O- 1 119.0502 -1.54
  121.0301 C7H5O2- 1 121.0295 4.77
  125.0975 C8H13O- 1 125.0972 2.62
  127.0761 C7H11O2- 1 127.0765 -2.78
  141.0907 C8H13O2- 1 141.0921 -10.29
  143.1085 C8H15O2- 1 143.1078 4.87
  165.02 C8H5O4- 1 165.0193 3.98
  177.0941 C11H13O2- 1 177.0921 11.4
  205.124 C13H17O2- 1 205.1234 3.08
  291.124 C16H19O5- 1 291.1238 0.59
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0347 705.5 9
  59.013 259.6 3
  69.0345 310.8 4
  71.051 2402.3 33
  72.0226 236.6 3
  77.0403 11384.5 159
  97.0652 277.7 3
  99.0818 3601.3 50
  113.0979 6068.4 85
  115.1131 699.1 9
  119.0501 2660.7 37
  121.0301 71197.4 999
  125.0975 776.4 10
  127.0761 429.5 6
  141.0907 257.7 3
  143.1085 48966.6 687
  165.02 394.8 5
  177.0941 316.4 4
  205.124 924.6 12
  291.124 5543.1 77
//