ACCESSION: MSBNK-Antwerp_Univ-AN111415
RECORD_TITLE: Acetyltriethyl citrate; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1447
AC$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 180916.33
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$SPLASH: splash10-000x-0059000000-2b5e25a0217c1dd2d268
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.02 C3H6NaO3+ 1 113.0209 -8.42
  139.0018 C6H3O4+ 2 139.0026 -5.93
  141.0546 C7H9O3+ 2 141.0546 0.2
  167.0346 C8H7O4+ 2 167.0339 4.38
  179.0297 C7H8NaO4+ 2 179.0315 -9.66
  209.0812 C11H13O4+ 2 209.0808 1.6
  211.0551 C8H12NaO5+ 2 211.0577 -12.3
  213.0761 C10H13O5+ 2 213.0757 1.61
  225.0728 C9H14NaO5+ 2 225.0733 -2.6
  226.0775 C9H15NaO5+ 1 226.0812 -16.21
  253.0669 C10H14NaO6+ 2 253.0683 -5.36
  271.0788 C10H16NaO7+ 2 271.0788 -0.05
  281.0999 C12H18NaO6+ 2 281.0996 1.3
  282.1023 C12H19NaO6+ 1 282.1074 -18.2
  299.1089 C12H20NaO7+ 2 299.1101 -4.11
  313.0894 C12H18NaO8+ 2 313.0894 0.08
  341.1209 C14H22NaO8+ 1 341.1207 0.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  113.02 213 2
  139.0018 209.9 2
  141.0546 292.7 2
  167.0346 353.8 3
  179.0297 637.8 6
  209.0812 251.1 2
  211.0551 478.2 4
  213.0761 257 2
  225.0728 4343.5 43
  226.0775 235.7 2
  253.0669 774.1 7
  271.0788 1073.3 10
  281.0999 51117.9 517
  282.1023 3985.4 40
  299.1089 1988.7 20
  313.0894 1555.5 15
  341.1209 98623 999
//