ACCESSION: MSBNK-Athens_Univ-AU500209
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.004 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 189.056
MS$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: splash10-0002-0900000000-37fc5fb27b8d78ef5379
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0307 C5H4+ 1 64.0308 -0.03
115.0547 C9H7+ 1 115.0542 3.72
116.0629 C9H8+ 1 116.0621 6.93
117.0714 C9H9+ 1 117.0699 12.78
119.0567 CH11O6+ 1 119.055 14.37
121.0284 C7H5O2+ 1 121.0284 -0.02
122.0338 C7H6O2+ 1 122.0362 -20.18
128.064 C10H8+ 1 128.0621 15.25
129.0684 C10H9+ 1 129.0699 -11.34
131.0492 C9H7O+ 1 131.0491 0.31
132.0215 C8H4O2+ 1 132.0206 6.74
132.056 C9H8O+ 1 132.057 -7.33
133.063 C9H9O+ 1 133.0648 -13.41
141.0694 C11H9+ 1 141.0699 -3.15
143.0903 C4H15O5+ 1 143.0914 -8.01
144.0587 C10H8O+ 1 144.057 11.96
145.0657 C10H9O+ 1 145.0648 6.14
147.0442 C9H7O2+ 1 147.0441 0.98
149.0259 C8H5O3+ 1 149.0233 17.21
150.0288 C8H6O3+ 1 150.0311 -15.38
154.0792 C12H10+ 1 154.0777 9.7
155.0879 C12H11+ 2 155.0855 14.98
157.0666 C11H9O+ 1 157.0648 11.39
167.038 C8H7O4+ 1 167.0339 24.74
169.0683 C5H13O6+ 2 169.0707 -13.82
171.0851 C5H15O6+ 1 171.0863 -7.03
172.0861 C12H12O+ 1 172.0883 -12.79
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
64.0307 128 20
115.0547 280 45
116.0629 160 26
117.0714 288 46
119.0567 104 16
121.0284 1140 185
122.0338 108 17
128.064 172 28
129.0684 280 45
131.0492 612 99
132.0215 132 21
132.056 332 54
133.063 184 29
141.0694 208 33
143.0903 172 28
144.0587 256 41
145.0657 248 40
147.0442 196 31
149.0259 6132 999
150.0288 504 82
154.0792 128 20
155.0879 116 18
157.0666 156 25
167.038 184 29
169.0683 108 17
171.0851 276 44
172.0861 156 25
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