ACCESSION: MSBNK-Antwerp_Univ-AN114630
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl)phthalate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1499
AC$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$FOCUSED_ION: BASE_PEAK 291.1249
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1238
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 78595.59
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$SPLASH: splash10-004i-9300000000-cdac1991255d3832524d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0351 C3H5O- 1 57.0346 8.36
  59.0138 C2H3O2- 1 59.0139 -0.79
  69.0345 C4H5O- 1 69.0346 -1.11
  71.0505 C4H7O- 1 71.0502 3.27
  75.0238 C6H3- 1 75.024 -3.53
  77.0401 C6H5- 1 77.0397 5.49
  83.0506 C5H7O- 1 83.0502 4.21
  85.0652 C5H9O- 1 85.0659 -7.72
  99.0825 C6H11O- 1 99.0815 9.82
  113.0975 C7H13O- 1 113.0972 2.32
  119.0497 C8H7O- 1 119.0502 -4.83
  121.0296 C7H5O2- 1 121.0295 1.01
  143.1084 C8H15O2- 1 143.1078 4.77
  147.0079 C8H3O3- 1 147.0088 -5.99
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0351 3995.3 112
  59.0138 463.1 13
  69.0345 1122.9 31
  71.0505 3581.4 101
  75.0238 954.3 26
  77.0401 35396.2 999
  83.0506 273.1 7
  85.0652 214.1 6
  99.0825 1021.6 28
  113.0975 2431.1 68
  119.0497 776.9 21
  121.0296 13225.4 373
  143.1084 320.4 9
  147.0079 514.5 14
//