ACCESSION: MSBNK-Athens_Univ-AU500203
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 20.378 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 277.1082
MS$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$SPLASH: splash10-0udi-0290000000-6d1cdb7358beeddf09f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0555 C5H7+ 1 67.0542 18.94
  105.0328 C7H5O+ 1 105.0335 -6.55
  128.0487 C6H8O3+ 1 128.0468 15.1
  129.0331 C9H5O+ 1 129.0335 -2.85
  153.0721 C12H9+ 2 153.0699 14.51
  165.0731 C6H13O5+ 1 165.0757 -16.16
  166.0799 C6H14O5+ 1 166.0836 -21.96
  169.0705 C5H13O6+ 1 169.0707 -0.71
  176.0652 C7H12O5+ 1 176.0679 -15.62
  177.0725 C7H13O5+ 1 177.0757 -18.3
  178.0798 C7H14O5+ 1 178.0836 -21.02
  181.067 C6H13O6+ 1 181.0707 -20.06
  193.0667 C7H13O6+ 1 193.0707 -20.29
  194.0756 C7H14O6+ 1 194.0785 -15.02
  195.0833 C7H15O6+ 1 195.0863 -15.57
  202.067 C12H10O3+ 1 202.0624 22.33
  203.0744 C12H11O3+ 1 203.0703 20.11
  204.0814 C12H12O3+ 1 204.0781 16
  205.0841 C12H13O3+ 1 205.0859 -8.68
  206.0962 C12H14O3+ 1 206.0937 11.78
  207.0826 C8H15O6+ 1 207.0863 -17.74
  218.0603 C12H10O4+ 1 218.0574 13.3
  219.0684 C12H11O4+ 1 219.0652 14.64
  220.0761 C12H12O4+ 1 220.073 13.91
  221.0811 C12H13O4+ 1 221.0808 1.02
  222.0921 C12H14O4+ 1 222.0887 15.57
  223.0988 C12H15O4+ 1 223.0965 10.35
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.0555 152 5
  105.0328 728 24
  128.0487 300 10
  129.0331 176 5
  153.0721 164 5
  165.0731 1372 46
  166.0799 260 8
  169.0705 172 5
  176.0652 1180 40
  177.0725 3284 111
  178.0798 4396 149
  181.067 500 16
  193.0667 204 6
  194.0756 356 12
  195.0833 436 14
  202.067 340 11
  203.0744 7800 265
  204.0814 29384 999
  205.0841 3372 114
  206.0962 472 16
  207.0826 156 5
  218.0603 256 8
  219.0684 196 6
  220.0761 2520 85
  221.0811 812 27
  222.0921 1640 55
  223.0988 148 5
//