ACCESSION: MSBNK-Athens_Univ-AU500206
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 15.015 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 189.0559
MS$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$SPLASH: splash10-000b-0910000000-b6de801cd8dbe9d743d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0479 C5H7O+ 1 83.0491 -14.53
  98.071 C6H10O+ 1 98.0726 -16.67
  132.0234 C8H4O2+ 2 132.0206 21.45
  132.0555 C9H8O+ 1 132.057 -10.75
  144.0589 C10H8O+ 1 144.057 13.16
  145.0662 C10H9O+ 1 145.0648 9.63
  146.0379 C9H6O2+ 1 146.0362 11.16
  146.0728 C10H10O+ 1 146.0726 1.15
  146.0792 C3H14O6+ 1 146.0785 4.6
  147.046 C9H7O2+ 1 147.0441 13.29
  149.0255 C8H5O3+ 1 149.0233 14.86
  150.0285 C8H6O3+ 1 150.0311 -17.68
  161.0627 C3H13O7+ 2 161.0656 -17.7
  172.0548 C11H8O2+ 2 172.0519 16.93
  172.0904 C12H12O+ 2 172.0883 12.6
  173.0995 C5H17O6+ 2 173.102 -14.08
  174.0719 C4H14O7+ 2 174.0734 -8.79
  183.0824 C6H15O6+ 1 183.0863 -21.33
  184.092 C6H16O6+ 1 184.0941 -11.55
  188.05 C11H8O3+ 1 188.0468 16.86
  189.0562 C11H9O3+ 1 189.0546 8.24
  190.0657 C11H10O3+ 1 190.0624 17.07
  190.0803 C8H14O5+ 1 190.0836 -17.15
  194.0577 C10H10O4+ 1 194.0574 1.6
  202.1 C6H18O7+ 1 202.1047 -23.19
  204.0453 C11H8O4+ 1 204.0417 17.46
  204.0782 C12H12O3+ 1 204.0781 0.45
  205.0505 C11H9O4+ 1 205.0495 4.59
  206.0575 C11H10O4+ 1 206.0574 0.79
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  83.0479 100 27
  98.071 492 134
  132.0234 180 49
  132.0555 348 95
  144.0589 156 42
  145.0662 108 29
  146.0379 180 49
  146.0728 192 52
  146.0792 220 60
  147.046 156 42
  149.0255 3652 999
  150.0285 376 102
  161.0627 128 35
  172.0548 128 35
  172.0904 616 168
  173.0995 104 28
  174.0719 124 33
  183.0824 176 48
  184.092 572 156
  188.05 576 157
  189.0562 2472 676
  190.0657 332 90
  190.0803 100 27
  194.0577 112 30
  202.1 448 122
  204.0453 100 27
  204.0782 404 110
  205.0505 396 108
  206.0575 176 48
//