ACCESSION: MSBNK-Antwerp_Univ-AN113231
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl) adipate; LC-ESI-QTOF; MS2; CE: 35eV; R=7000; [M-H]-
DATE: 2021.08.05
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 1132
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-oxohexyl) adipate
CH$NAME: 6-(2-ethyl-5-oxohexoxy)-6-oxohexanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₄O₅
CH$EXACT_MASS: 272.1624
CH$SMILES: CCC(CCC(=O)C)COC(=O)CCCCC(=O)O
CH$IUPAC: InChI=1S/C14H24O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h12H,3-10H2,1-2H3,(H,16,17)
CH$LINK: CAS 134998-72-4
CH$LINK: PUBCHEM CID:148780
CH$LINK: INCHIKEY XLMWFRRVVDGMRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 131140
CH$LINK: COMPTOX DTXSID90928845

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1406
AC$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 3.476 min

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10697.55
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$SPLASH: splash10-001i-9000000000-8c6865dd78f6d93c9f5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0391 C4H5- 1 53.0397 -10.77
  57.0345 C3H5O- 1 57.0346 -2.09
  81.0347 C5H5O- 1 81.0346 0.88
  83.0505 C5H7O- 1 83.0502 3.53
  101.0603 C5H9O2- 1 101.0608 -5.39
  111.0812 C7H11O- 1 111.0815 -3.36
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.0391 226.7 41
  57.0345 205.4 37
  81.0347 5460.1 999
  83.0505 2413.1 441
  101.0603 305.7 55
  111.0812 214 39
//