ACCESSION: MSBNK-Antwerp_Univ-AN115927
RECORD_TITLE: Mono(2-ethyl-oxo-hexyl) trimelliate; 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 1159
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-oxo-hexyl) trimelliate
CH$NAME: 2-(2-ethyl-5-oxohexoxy)carbonylterephthalic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀O₇
CH$EXACT_MASS: 336.1209
CH$SMILES: CCC(CCC(C)=O)COC(=O)c1cc(C(=O)O)ccc1C(=O)O
CH$IUPAC: InChI=1S/C17H20O7/c1-3-11(5-4-10(2)18)9-24-17(23)14-8-12(15(19)20)6-7-13(14)16(21)22/h6-8,11H,3-5,9H2,1-2H3,(H,19,20)(H,21,22)
CH$LINK: PUBCHEM CID:155898861
CH$LINK: INCHIKEY BAIGYCWXMXEZKY-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1496
AC$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 0.434 min

MS$FOCUSED_ION: BASE_PEAK 335.1134
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 71041.69
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$SPLASH: splash10-00di-1900000000-1aa6235acc81ade08601
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0501 C4H7O- 1 71.0502 -2.44
  77.0397 C6H5- 1 77.0397 0.63
  99.0815 C6H11O- 1 99.0815 -0.54
  119.0496 C8H7O- 1 119.0502 -5.53
  121.0292 C7H5O2- 1 121.0295 -2.86
  143.1079 C8H15O2- 1 143.1078 1.14
  147.0084 C8H3O3- 1 147.0088 -2.45
  165.0189 C8H5O4- 1 165.0193 -2.69
  190.9992 C9H3O5- 1 190.9986 3.18
  247.1345 C15H19O3- 1 247.134 2.19
  291.1234 C16H19O5- 1 291.1238 -1.51
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0501 525.2 14
  77.0397 7323.6 195
  99.0815 320.9 8
  119.0496 3215.1 85
  121.0292 37465.2 999
  143.1079 288.8 7
  147.0084 1573.9 41
  165.0189 4462.1 118
  190.9992 388.6 10
  247.1345 257.2 6
  291.1234 2223.5 59
//