MassBank Record: MSBNK-BAFG-CSL2311095034
ACCESSION: MSBNK-BAFG-CSL2311095034
RECORD_TITLE: Aspartame; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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: splash10-0019-0690000000-ad304d4c198c22529eaf
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
70.0322 6.2 18
88.0415 21.8 64
91.056 4.4 13
120.0816 110.5 328
121.0652 8.4 24
130.0652 6.8 20
131.0495 6.7 19
163.0756 17.9 53
172.076 6.6 19
175.0869 64.3 191
180.1026 308.6 916
189.1028 6 17
190.0867 10.2 30
200.071 93.7 278
217.097 35.3 104
218.0811 14.4 42
235.108 336.2 999
245.0923 39 115
260.0924 118 350
263.102 21.2 62
277.1184 49.8 147
295.1293 96.6 287
//