ACCESSION: MSBNK-Antwerp_Univ-AN115934
RECORD_TITLE: Mono(2-ethyl-oxo-hexyl) trimelliate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1492
AC$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 0.719 min

MS$FOCUSED_ION: BASE_PEAK 335.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8203.36
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$SPLASH: splash10-004i-9100000000-42bccf04f3e0d3aed2e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0352 C3H5O- 1 57.0346 10.38
  69.0352 C4H5O- 1 69.0346 8.31
  75.0238 C6H3- 1 75.024 -3.53
  76.0301 C6H4- 1 76.0318 -22.83
  77.0399 C6H5- 1 77.0397 3.29
  121.0292 C7H5O2- 1 121.0295 -2.61
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0352 344.8 88
  69.0352 220.1 56
  75.0238 783.2 199
  76.0301 260.5 66
  77.0399 3913.9 999
  121.0292 670.2 171
//