ACCESSION: MSBNK-Antwerp_Univ-AN114627
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl)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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1498
AC$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 159687.44
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$SPLASH: splash10-00di-3900000000-c0a9abd4570dd792e6c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0348 C3H5O- 1 57.0346 3.63
  69.034 C4H5O- 1 69.0346 -8.08
  71.051 C4H7O- 1 71.0502 10.21
  77.0403 C6H5- 1 77.0397 8.47
  81.0703 C6H9- 1 81.071 -8.63
  83.0515 C5H7O- 1 83.0502 14.74
  99.0817 C6H11O- 1 99.0815 1.71
  113.0977 C7H13O- 1 113.0972 4.7
  115.1109 C7H15O- 1 115.1128 -16.82
  119.0508 C8H7O- 1 119.0502 5.06
  121.0301 C7H5O2- 1 121.0295 5.07
  125.0972 C8H13O- 1 125.0972 0.12
  127.0767 C7H11O2- 1 127.0765 2.2
  141.0922 C8H13O2- 1 141.0921 0.8
  143.1081 C8H15O2- 1 143.1078 2.36
  147.0101 C8H3O3- 1 147.0088 9.08
  205.1239 C13H17O2- 1 205.1234 2.18
  291.1259 C16H19O5- 1 291.1238 7.28
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0348 2210.1 34
  69.034 449.4 7
  71.051 4298.9 66
  77.0403 23921.9 372
  81.0703 211.4 3
  83.0515 268.1 4
  99.0817 3928.2 61
  113.0977 6875.4 107
  115.1109 385.4 6
  119.0508 3657.4 56
  121.0301 64107.4 999
  125.0972 1539.2 23
  127.0767 237.1 3
  141.0922 237.8 3
  143.1081 19505.6 303
  147.0101 317.9 4
  205.1239 332 5
  291.1259 531.3 8
//