MassBank Record: MSBNK-BAFG-CSL2311091728
ACCESSION: MSBNK-BAFG-CSL2311091728
RECORD_TITLE: Aspartame; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Aspartame
CH$COMPOUND_CLASS: Food_additive
CH$FORMULA: C14H18N2O5
CH$EXACT_MASS: 294.1216
CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O
CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
CH$LINK: CAS
22839-47-0
CH$LINK: INCHIKEY
IAOZJIPTCAWIRG-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.761 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1143
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0uxs-7970000000-5e45fd5c64d16706b1e5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
42.0018 4.6 207
70.0301 6.3 284
81.022 4 180
81.0432 1.1 49
91.0556 4.4 198
97.0401 11.5 519
99.0573 1.4 63
109.0168 1.5 67
113.0353 1.9 85
116.0513 2 90
118.0657 7.3 329
125.0356 1.4 63
126.0432 5.4 244
146.0598 7.9 357
156.0812 1.5 67
157.0765 2.1 94
172.0779 1.3 58
173.1086 4.3 194
174.0552 2.7 122
189.1026 3.3 149
200.072 22.1 999
201.0664 2.9 131
217.0992 5.9 266
243.0787 1.8 81
261.0878 3.7 167
//