ACCESSION: MSBNK-Athens_Univ-AU500204
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 20.377 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 277.1078
MS$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-0890000000-dfdfcb046f322933fc05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0183 C3H3O+ 1 55.0178 8.82
55.0542 C4H7+ 1 55.0542 -0.14
67.0538 C5H7+ 1 67.0542 -6.42
105.0328 C7H5O+ 1 105.0335 -6.76
116.0494 C5H8O3+ 1 116.0468 22.7
121.0278 C7H5O2+ 1 121.0284 -4.88
128.0495 C6H8O3+ 1 128.0468 21.19
129.0344 C9H5O+ 1 129.0335 7.04
151.059 C5H11O5+ 1 151.0601 -7.27
152.065 C5H12O5+ 2 152.0679 -19.13
153.0712 C12H9+ 1 153.0699 8.58
165.0734 C6H13O5+ 1 165.0757 -14.33
169.069 C5H13O6+ 2 169.0707 -9.79
170.0764 C5H14O6+ 2 170.0785 -12.23
173.0435 C7H9O5+ 1 173.0444 -5.71
175.0411 C10H7O3+ 1 175.039 11.95
175.0585 C7H11O5+ 1 175.0601 -9
176.0643 C7H12O5+ 1 176.0679 -20.41
177.0721 C7H13O5+ 1 177.0757 -20.66
178.0797 C7H14O5+ 1 178.0836 -22.03
181.0662 C6H13O6+ 1 181.0707 -24.53
190.0669 C11H10O3+ 1 190.0624 23.61
191.0732 C11H11O3+ 1 191.0703 15.44
192.0826 C11H12O3+ 1 192.0781 23.57
192.1035 C8H16O5+ 1 192.0992 22.13
193.0661 C7H13O6+ 1 193.0707 -23.68
193.0877 C11H13O3+ 1 193.0859 9.44
194.0752 C7H14O6+ 1 194.0785 -17.15
195.0828 C7H15O6+ 1 195.0863 -18.06
202.0662 C12H10O3+ 1 202.0624 18.38
203.0739 C12H11O3+ 1 203.0703 17.89
204.0813 C12H12O3+ 1 204.0781 15.5
207.1022 C12H15O3+ 1 207.1016 2.83
215.0911 C10H15O5+ 1 215.0914 -1.27
220.0756 C12H12O4+ 1 220.073 11.7
221.0659 C8H13O7+ 1 221.0656 1.62
221.0804 C12H13O4+ 1 221.0808 -2.03
222.0905 C12H14O4+ 1 222.0887 8.27
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0183 132 7
55.0542 120 6
67.0538 172 9
105.0328 800 42
116.0494 200 10
121.0278 260 13
128.0495 752 40
129.0344 276 14
151.059 300 16
152.065 796 42
153.0712 372 19
165.0734 4556 243
169.069 996 53
170.0764 208 11
173.0435 176 9
175.0411 104 5
175.0585 148 7
176.0643 7584 405
177.0721 9276 496
178.0797 6384 341
181.0662 932 49
190.0669 1152 61
191.0732 1116 59
192.0826 1656 88
192.1035 116 6
193.0661 696 37
193.0877 448 23
194.0752 304 16
195.0828 756 40
202.0662 1296 69
203.0739 17460 934
204.0813 18664 999
207.1022 112 5
215.0911 180 9
220.0756 5920 316
221.0659 308 16
221.0804 920 49
222.0905 280 14
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