ACCESSION: MSBNK-Athens_Univ-AU500205
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
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 20.373 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$SPLASH: splash10-0ufr-0960000000-c816dde9edc9932757f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.24
  81.0693 C6H9+ 1 81.0699 -6.91
  95.0471 C6H7O+ 1 95.0491 -21.72
  105.0319 C7H5O+ 1 105.0335 -15.3
  115.0517 C9H7+ 1 115.0542 -21.85
  119.086 C9H11+ 1 119.0855 3.75
  121.0294 C7H5O2+ 1 121.0284 8.28
  126.0454 C10H6+ 1 126.0464 -8.03
  127.0411 C6H7O3+ 1 127.039 16.58
  128.049 C6H8O3+ 1 128.0468 17.09
  129.0329 C9H5O+ 1 129.0335 -4.79
  129.0419 C2H9O6+ 1 129.0394 19.57
  139.0565 C11H7+ 1 139.0542 16.34
  140.0644 C11H8+ 1 140.0621 16.41
  145.0703 C3H13O6+ 1 145.0707 -2.42
  150.0489 C12H6+ 2 150.0464 16.79
  151.0574 C5H11O5+ 2 151.0601 -17.85
  152.0644 C12H8+ 2 152.0621 15.72
  153.0693 C12H9+ 1 153.0699 -3.83
  154.0458 C4H10O6+ 1 154.0472 -9.21
  154.0663 C8H10O3+ 1 154.0624 24.78
  154.0742 C12H10+ 1 154.0777 -22.86
  163.0585 C6H11O5+ 1 163.0601 -9.63
  164.0645 C6H12O5+ 1 164.0679 -21.15
  165.0721 C6H13O5+ 1 165.0757 -21.84
  167.0878 C6H15O5+ 1 167.0914 -21.63
  168.0614 C5H12O6+ 1 168.0628 -8.64
  168.082 C9H12O3+ 1 168.0781 23.15
  169.0669 C12H9O+ 2 169.0648 12.41
  170.0716 C12H10O+ 1 170.0726 -6.17
  175.0576 C7H11O5+ 1 175.0601 -14.53
  176.0638 C7H12O5+ 1 176.0679 -23.2
  181.0679 C6H13O6+ 1 181.0707 -15.33
  189.0714 C8H13O5+ 1 189.0757 -23.02
  190.0672 C11H10O3+ 1 190.0624 24.78
  191.0738 C11H11O3+ 1 191.0703 18.71
  192.0822 C11H12O3+ 1 192.0781 21.47
  195.0822 C7H15O6+ 1 195.0863 -21.16
  196.0777 C10H12O4+ 1 196.073 24.07
  201.0586 C12H9O3+ 1 201.0546 19.81
  202.0664 C12H10O3+ 1 202.0624 19.75
  203.0735 C12H11O3+ 1 203.0703 15.77
  204.0804 C12H12O3+ 1 204.0781 11.22
  206.0802 C8H14O6+ 1 206.0785 8.49
  206.0965 C12H14O3+ 1 206.0937 13.6
  219.0668 C12H11O4+ 1 219.0652 7.51
  220.0761 C12H12O4+ 1 220.073 13.96
  221.0652 C8H13O7+ 1 221.0656 -1.91
  221.0802 C12H13O4+ 1 221.0808 -3.06
  222.086 C12H14O4+ 1 222.0887 -12.1
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0386 128 7
  81.0693 104 6
  95.0471 364 21
  105.0319 332 19
  115.0517 108 6
  119.086 112 6
  121.0294 116 6
  126.0454 108 6
  127.0411 108 6
  128.049 564 32
  129.0329 400 23
  129.0419 212 12
  139.0565 204 11
  140.0644 120 6
  145.0703 132 7
  150.0489 408 23
  151.0574 796 46
  152.0644 2020 117
  153.0693 336 19
  154.0458 256 14
  154.0663 136 7
  154.0742 112 6
  163.0585 240 13
  164.0645 188 10
  165.0721 7856 455
  167.0878 116 6
  168.0614 204 11
  168.082 108 6
  169.0669 3516 204
  170.0716 324 18
  175.0576 364 21
  176.0638 17216 999
  181.0679 496 28
  189.0714 208 12
  190.0672 1700 98
  191.0738 1612 93
  192.0822 1104 64
  195.0822 636 36
  196.0777 124 7
  201.0586 1352 78
  202.0664 2244 130
  203.0735 16652 966
  204.0804 6876 398
  206.0802 172 9
  206.0965 252 14
  219.0668 284 16
  220.0761 3128 181
  221.0652 176 10
  221.0802 568 32
  222.086 100 5
//