ACCESSION: MSBNK-Antwerp_Univ-AN114628
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl)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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1482
AC$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 128867.12
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$SPLASH: splash10-00fr-5900000000-583bff33f02067db3d0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.02 C3H3O- 1 55.0189 19.81
  57.0346 C3H5O- 1 57.0346 0.03
  69.035 C4H5O- 1 69.0346 5.94
  71.0506 C4H7O- 1 71.0502 5.04
  75.0253 C6H3- 1 75.024 16.71
  77.0401 C6H5- 1 77.0397 5.31
  83.0511 C5H7O- 1 83.0502 10.56
  99.0821 C6H11O- 1 99.0815 5.62
  111.082 C7H11O- 1 111.0815 4.33
  113.0974 C7H13O- 1 113.0972 2.11
  119.051 C8H7O- 1 119.0502 6.43
  121.0297 C7H5O2- 1 121.0295 1.91
  123.0822 C8H11O- 1 123.0815 5.39
  125.097 C8H13O- 1 125.0972 -1.43
  143.1077 C8H15O2- 1 143.1078 -0.17
  147.0084 C8H3O3- 1 147.0088 -2.22
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.02 461 9
  57.0346 2573.4 53
  69.035 301.5 6
  71.0506 4435.8 92
  75.0253 491.3 10
  77.0401 31394.1 657
  83.0511 410.3 8
  99.0821 3189.1 66
  111.082 242.5 5
  113.0974 5510.9 115
  119.051 2138.4 44
  121.0297 47695.5 999
  123.0822 441.8 9
  125.097 973.4 20
  143.1077 7312.5 153
  147.0084 844.4 17
//