ACCESSION: MSBNK-Athens_Univ-AU285701
RECORD_TITLE: Triethylcitrate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2857

CH$NAME: Triethylcitrate
CH$NAME: Triethyl citrate
CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₀O₇
CH$EXACT_MASS: 276.1209030
CH$SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
CH$IUPAC: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
CH$LINK: CAS 77-93-0
CH$LINK: KEGG D06228
CH$LINK: PUBCHEM CID:6506
CH$LINK: INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13850879
CH$LINK: COMPTOX DTXSID0040701

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.943 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 277.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0pb9-0960000000-db7d17d9ebf75eee6344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0179 C5H5O4+ 1 129.0182 -2.91
  157.0483 C7H9O4+ 1 157.0495 -7.98
  158.0513 C6[13]CH9O4+ 1 158.0534 -13.72
  159.0527 C7H9O3[18]O+ 1 159.0543 -10.43
  185.0431 C8H9O5+ 1 185.0444 -7.18
  189.0741 C8H13O5+ 1 189.0757 -8.56
  203.0904 C9H15O5+ 1 203.0914 -5.11
  204.0939 C8[13]CH15O5+ 1 204.0953 -6.91
  205.095 C9H15O4[18]O+ 1 205.0962 -5.78
  213.0746 C10H13O5+ 1 213.0757 -5.34
  231.0855 C10H15O6+ 1 231.0863 -3.45
  277.1273 C12H21O7+ 1 277.1282 -3.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  129.0179 1012 6
  157.0483 159900 999
  158.0513 13844 86
  159.0527 1628 10
  185.0431 2736 17
  189.0741 884 5
  203.0904 97156 606
  204.0939 10444 65
  205.095 1412 8
  213.0746 5608 35
  231.0855 4180 26
  277.1273 6336 39
//