ACCESSION: MSBNK-Athens_Univ-AU500208
RECORD_TITLE: Triethyl citrate; GC-APCI-QTOF; MS2; CE: 20 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.014 min
AC$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: splash10-0002-0900000000-51bd4c793e661664480f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 1 115.0542 -7.79
117.0713 C9H9+ 1 117.0699 12.48
118.0406 C8H6O+ 1 118.0413 -5.82
119.0487 C8H7O+ 1 119.0491 -3.7
130.0426 C9H6O+ 1 130.0413 9.78
131.0486 C9H7O+ 1 131.0491 -4.34
132.0208 C8H4O2+ 1 132.0206 1.86
132.0573 C9H8O+ 1 132.057 2.74
133.0261 C8H5O2+ 1 133.0284 -17.21
133.0661 C9H9O+ 1 133.0648 9.52
135.1202 C3H19O5+ 1 135.1227 -18.25
141.0727 C11H9+ 2 141.0699 20.07
144.0584 C10H8O+ 1 144.057 9.75
145.0667 C10H9O+ 1 145.0648 13.35
146.0756 C3H14O6+ 2 146.0785 -19.81
147.0458 C9H7O2+ 1 147.0441 11.75
149.0258 C8H5O3+ 1 149.0233 16.82
150.0288 C8H6O3+ 1 150.0311 -15.88
158.0762 C4H14O6+ 2 158.0785 -14.46
160.0555 C3H12O7+ 2 160.0578 -14.22
161.0617 C10H9O2+ 2 161.0597 12.62
167.0325 C8H7O4+ 1 167.0339 -8.56
169.0698 C5H13O6+ 1 169.0707 -5.38
171.0841 C5H15O6+ 2 171.0863 -12.87
172.0589 C4H12O7+ 1 172.0578 6.78
172.0919 C5H16O6+ 2 172.0941 -12.75
178.0653 C10H10O3+ 1 178.0624 15.93
181.0514 C9H9O4+ 1 181.0495 10.41
183.084 C6H15O6+ 1 183.0863 -12.9
184.0904 C6H16O6+ 1 184.0941 -20.35
188.0472 C11H8O3+ 1 188.0468 1.9
189.0569 C11H9O3+ 1 189.0546 11.81
190.0616 C11H10O3+ 1 190.0624 -4.31
194.0577 C10H10O4+ 1 194.0574 1.83
204.0812 C12H12O3+ 1 204.0781 15.3
210.0547 C10H10O5+ 1 210.0523 11.53
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
115.0533 104 14
117.0713 192 27
118.0406 156 22
119.0487 104 14
130.0426 108 15
131.0486 388 55
132.0208 1632 234
132.0573 568 81
133.0261 232 33
133.0661 152 21
135.1202 140 20
141.0727 104 14
144.0584 448 64
145.0667 292 42
146.0756 328 47
147.0458 120 17
149.0258 6940 999
150.0288 320 46
158.0762 100 14
160.0555 168 24
161.0617 152 21
167.0325 120 17
169.0698 208 29
171.0841 276 39
172.0589 100 14
172.0919 692 99
178.0653 212 30
181.0514 100 14
183.084 160 23
184.0904 144 20
188.0472 372 53
189.0569 840 120
190.0616 100 14
194.0577 200 28
204.0812 136 19
210.0547 116 16
//
