ACCESSION: MSBNK-Antwerp_Univ-AN115926
RECORD_TITLE: Mono(2-ethyl-oxo-hexyl) trimelliate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1499
AC$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 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 77406.76
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$SPLASH: splash10-00di-0910000000-33f930873aeaa6e8323e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0398 C6H5- 1 77.0397 1.68
  119.0505 C8H7O- 1 119.0502 1.86
  121.0293 C7H5O2- 1 121.0295 -1.59
  143.1067 C8H15O2- 1 143.1078 -7.02
  147.0085 C8H3O3- 1 147.0088 -1.78
  165.0194 C8H5O4- 1 165.0193 0.61
  190.9988 C9H3O5- 1 190.9986 0.84
  247.1331 C15H19O3- 1 247.134 -3.58
  291.1235 C16H19O5- 1 291.1238 -1.16
  335.1132 C17H19O7- 1 335.1136 -1.32
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0398 3440.7 92
  119.0505 2377.4 64
  121.0293 37063.5 999
  143.1067 1404.1 37
  147.0085 1045.5 28
  165.0194 5128.8 138
  190.9988 1223.4 32
  247.1331 271.7 7
  291.1235 8857 238
  335.1132 2422 65
//