ACCESSION: MSBNK-Antwerp_Univ-AN111416
RECORD_TITLE: Acetyltriethyl citrate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
DATE: 2021.08.01
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 1114
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Acetyltriethyl citrate
CH$NAME: Acetyl triethyl citrate
CH$NAME: triethyl 2-acetyloxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂O₈
CH$EXACT_MASS: 318.1315
CH$SMILES: CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C
CH$IUPAC: InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
CH$LINK: CAS 77-89-4
CH$LINK: PUBCHEM CID:6504
CH$LINK: INCHIKEY WEAPVABOECTMGR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6258
CH$LINK: COMPTOX DTXSID5044576

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1476
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 341.1227
MS$FOCUSED_ION: PRECURSOR_M/Z 341.1207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30335.6
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$SPLASH: splash10-001l-0096000000-24adfa962971a14c16fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.017 C5H5O4+ 2 129.0182 -9.32
  139.0013 C4H4NaO4+ 2 139.0002 7.93
  179.0299 C7H8NaO4+ 2 179.0315 -8.88
  184.0151 C11H4O3+ 3 184.0155 -2.1
  225.0716 C9H14NaO5+ 2 225.0733 -7.76
  271.0792 C10H16NaO7+ 2 271.0788 1.26
  281.0992 C12H18NaO6+ 2 281.0996 -1.12
  282.1005 C12H19NaO6+ 1 282.1074 -24.33
  299.1111 C12H20NaO7+ 2 299.1101 3.22
  313.089 C12H18NaO8+ 2 313.0894 -1.25
  341.1206 C14H22NaO8+ 1 341.1207 -0.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  129.017 209 19
  139.0013 278 25
  179.0299 314.6 29
  184.0151 251.6 23
  225.0716 2709.1 251
  271.0792 222.6 20
  281.0992 10777.7 999
  282.1005 1311.1 121
  299.1111 565.3 52
  313.089 541 50
  341.1206 9879.8 915
//