ACCESSION: MSBNK-Antwerp_Univ-AN113226
RECORD_TITLE: Mono(2-ethyl-5-oxohexyl) adipate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1498
AC$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$FOCUSED_ION: BASE_PEAK 271.1556
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64965.25
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$SPLASH: splash10-001i-9000000000-06da28af703dc03806fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0347 C5H5O- 1 81.0346 1.98
  83.0507 C5H7O- 1 83.0502 5.81
  101.0616 C5H9O2- 1 101.0608 7.81
  113.0967 C7H13O- 1 113.0972 -4.15
  127.0385 C6H7O3- 1 127.0401 -12.52
  145.0509 C6H9O4- 1 145.0506 1.76
  229.145 C12H21O4- 1 229.1445 1.85
  271.1568 C14H23O5- 1 271.1551 6.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  81.0347 5594.5 131
  83.0507 42632.2 999
  101.0616 1061.5 24
  113.0967 330.2 7
  127.0385 448.8 10
  145.0509 1548.8 36
  229.145 269.1 6
  271.1568 1193.4 27
//