ACCESSION: MSBNK-Antwerp_Univ-AN111413
RECORD_TITLE: Acetyltriethyl citrate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-1103
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 341.1239
MS$FOCUSED_ION: PRECURSOR_M/Z 341.1207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 965882.79
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$SPLASH: splash10-0006-0009000000-325996ab45d1806e2107
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  225.0739 C9H14NaO5+ 2 225.0733 2.29
  281.0999 C12H18NaO6+ 2 281.0996 1.35
  282.104 C12H19NaO6+ 2 282.1074 -11.96
  299.1097 C12H20NaO7+ 2 299.1101 -1.35
  313.088 C12H18NaO8+ 2 313.0894 -4.35
  341.1211 C14H22NaO8+ 1 341.1207 1.08
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  225.0739 2088.4 2
  281.0999 48423.5 57
  282.104 3704.4 4
  299.1097 892 1
  313.088 1398.8 1
  341.1211 839244.3 999
//