MassBank Record: MSBNK-BAFG-CSL2311095029
ACCESSION: MSBNK-BAFG-CSL2311095029
RECORD_TITLE: Aspartame; LC-ESI-QTOF; MS2; 50 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 295.1288
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: splash10-00di-2900000000-88375c93809d27758e52
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
43.0261 4.4 12
70.0318 23.4 68
77.0409 12.9 37
88.0408 16.1 46
91.056 56.7 165
93.0717 12.1 35
103.0548 73.6 214
120.0812 342.6 999
121.0644 32.6 95
127.0533 3.5 10
128.0567 5.6 16
129.0698 4.4 12
130.0647 25.7 74
144.0796 11.1 32
154.0642 9 26
172.0746 6.6 19
182.0592 6.8 19
//