ACCESSION: MSBNK-Athens_Univ-AU500202
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 20.384 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 277.1077
MS$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$SPLASH: splash10-0udi-0190000000-f133d6e1d23aeafc1d1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0328 C7H5O+ 1 105.0335 -6.74
  133.1023 C10H13+ 1 133.1012 8.73
  135.1179 C10H15+ 1 135.1168 7.68
  147.0477 C2H11O7+ 2 147.0499 -15.5
  147.1193 C11H15+ 2 147.1168 16.55
  172.0597 C4H12O7+ 1 172.0578 11.53
  173.0445 C7H9O5+ 1 173.0444 0.33
  176.0639 C7H12O5+ 1 176.0679 -22.93
  178.0807 C7H14O5+ 1 178.0836 -16.33
  179.0891 C7H15O5+ 1 179.0914 -13.04
  180.0823 C10H12O3+ 1 180.0781 23.47
  181.0705 C6H13O6+ 1 181.0707 -0.99
  182.0976 C10H14O3+ 1 182.0937 21.23
  183.083 C6H15O6+ 1 183.0863 -17.85
  190.0669 C11H10O3+ 1 190.0624 23.54
  200.0692 C9H12O5+ 1 200.0679 6.19
  203.0731 C12H11O3+ 1 203.0703 14.01
  204.0811 C12H12O3+ 1 204.0781 14.74
  205.0864 C12H13O3+ 1 205.0859 2.34
  206.0945 C12H14O3+ 1 206.0937 3.53
  207.0832 C8H15O6+ 1 207.0863 -15.09
  218.0593 C12H10O4+ 1 218.0574 8.7
  220.0755 C12H12O4+ 1 220.073 11.33
  221.0855 C12H13O4+ 1 221.0808 21.1
  222.09 C12H14O4+ 1 222.0887 5.82
  231.0914 C10H15O6+ 1 231.0863 22.16
  233.1028 C10H17O6+ 1 233.102 3.65
  235.0648 C12H11O5+ 1 235.0601 19.9
  249.0446 C12H9O6+ 1 249.0394 21.01
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  105.0328 428 24
  133.1023 188 10
  135.1179 256 14
  147.0477 300 17
  147.1193 172 9
  172.0597 244 14
  173.0445 256 14
  176.0639 224 12
  178.0807 2320 134
  179.0891 408 23
  180.0823 184 10
  181.0705 248 14
  182.0976 232 13
  183.083 296 17
  190.0669 372 21
  200.0692 200 11
  203.0731 3912 226
  204.0811 17248 999
  205.0864 3520 203
  206.0945 468 27
  207.0832 392 22
  218.0593 724 41
  220.0755 876 50
  221.0855 356 20
  222.09 824 47
  231.0914 296 17
  233.1028 224 12
  235.0648 164 9
  249.0446 332 19
//