ACCESSION: MSBNK-BAFG-CSL2311095037
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 295.1288
MS$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$SPLASH: splash10-00di-1900000000-5d66ccbb19a301966508
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  70.0328 16.6 67
  77.0407 7.7 31
  88.0411 20.2 82
  91.0561 38.4 156
  93.0704 6.6 26
  103.0548 34.9 142
  120.0815 244.8 999
  121.0644 23.7 96
  129.07 2.7 11
  130.0652 21.4 87
  131.0487 6.7 27
  144.0806 8.5 34
  154.0648 5.8 23
  157.064 4.9 19
  163.0749 6 24
  172.0752 11.6 47
  175.0868 25.4 103
  180.1018 29.2 119
  182.0591 10.1 41
  190.0854 6.3 25
  200.0702 22.6 92
  217.0962 3.3 13
  235.1075 16.7 68
  260.0926 3.1 12
//