ACCESSION: MSBNK-Athens_Univ-AU500210
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M]+
DATE: 2021.04.20
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 14.992 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 189.0557
MS$FOCUSED_ION: PRECURSOR_M/Z 276.1204
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0002-0900000000-75b6807f8756fb99ca7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0395 C5H5+ 1 65.0386 14.13
  92.0278 C6H4O+ 1 92.0257 23.69
  115.0545 C9H7+ 1 115.0542 2.7
  116.0613 C9H8+ 1 116.0621 -6.61
  117.0689 C9H9+ 1 117.0699 -8.07
  119.0499 C8H7O+ 1 119.0491 5.98
  121.0284 C7H5O2+ 1 121.0284 -0.22
  122.034 C7H6O2+ 1 122.0362 -18.39
  128.062 C10H8+ 1 128.0621 -0.26
  129.071 C10H9+ 1 129.0699 8.65
  130.0432 C9H6O+ 1 130.0413 14.81
  131.0491 C9H7O+ 1 131.0491 -0.67
  132.0567 C9H8O+ 1 132.057 -1.8
  145.0662 C10H9O+ 1 145.0648 9.42
  147.0484 C2H11O7+ 1 147.0499 -10.3
  149.0255 C8H5O3+ 1 149.0233 14.49
  155.0888 C5H15O5+ 2 155.0914 -16.96
  157.069 C4H13O6+ 1 157.0707 -10.38
  171.085 C5H15O6+ 1 171.0863 -7.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0395 132 42
  92.0278 112 35
  115.0545 360 115
  116.0613 248 79
  117.0689 148 47
  119.0499 104 33
  121.0284 1416 453
  122.034 140 44
  128.062 180 57
  129.071 232 74
  130.0432 108 34
  131.0491 392 125
  132.0567 148 47
  145.0662 192 61
  147.0484 132 42
  149.0255 3120 999
  155.0888 140 44
  157.069 100 32
  171.085 248 79
//