ACCESSION: MSBNK-Athens_Univ-AU500201
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.19
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5002

CH$NAME: Triethyl citrate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₂₀O₇
CH$EXACT_MASS: 276.1209
CH$SMILES: CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O
CH$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

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.396 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 277.1075
MS$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 2.16.0

PK$SPLASH: splash10-0udi-0090000000-591614b3d7e07b893479
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0998 C9H13+ 1 121.1012 -11.48
  149.1341 C11H17+ 1 149.1325 10.55
  163.1473 C12H19+ 1 163.1481 -4.95
  171.0329 C7H7O5+ 1 171.0288 23.78
  173.0439 C7H9O5+ 1 173.0444 -3.25
  178.0804 C7H14O5+ 1 178.0836 -17.6
  181.1584 C12H21O+ 1 181.1587 -1.43
  195.1409 C12H19O2+ 1 195.138 15.02
  200.0718 C9H12O5+ 1 200.0679 19.12
  201.0755 C9H13O5+ 1 201.0757 -1.16
  203.0739 C12H11O3+ 1 203.0703 18.02
  204.0807 C12H12O3+ 1 204.0781 12.69
  205.0869 C12H13O3+ 1 205.0859 4.61
  205.1241 C6H21O7+ 1 205.1282 -19.99
  206.0751 C8H14O6+ 1 206.0785 -16.32
  206.095 C12H14O3+ 1 206.0937 6.05
  220.0767 C12H12O4+ 1 220.073 16.79
  221.0818 C12H13O4+ 1 221.0808 4.22
  222.0679 C8H14O7+ 1 222.0734 -24.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  121.0998 116 12
  149.1341 128 14
  163.1473 104 11
  171.0329 124 13
  173.0439 148 16
  178.0804 852 94
  181.1584 148 16
  195.1409 136 15
  200.0718 1508 167
  201.0755 148 16
  203.0739 1336 148
  204.0807 8976 999
  205.0869 2736 304
  205.1241 140 15
  206.0751 256 28
  206.095 416 46
  220.0767 112 12
  221.0818 120 13
  222.0679 240 26
//