ACCESSION: MSBNK-Antwerp_Univ-AN111417
RECORD_TITLE: Acetyltriethyl citrate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1222
AC$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 6277.97
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$SPLASH: splash10-003f-0696000000-4baf0b86b08f71fddde7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0012 C4H4NaO4+ 2 139.0002 7.53
  179.0289 C7H8NaO4+ 1 179.0315 -14.52
  225.0732 C9H14NaO5+ 2 225.0733 -0.62
  281.0991 C12H18NaO6+ 2 281.0996 -1.69
  341.1201 C14H22NaO8+ 1 341.1207 -1.61
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  139.0012 555.5 501
  179.0289 460.9 415
  225.0732 474.7 428
  281.0991 1025 924
  341.1201 1107.6 999
//