ACCESSION: MSBNK-BAFG-CSL2311091733
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$SPLASH: splash10-0fr5-9730000000-439abe7e59ec3d4eb8bd
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.0022 11 459
  70.0309 9.5 397
  81.0227 9.6 401
  81.0456 2.6 108
  82.0174 1.2 50
  82.0301 1.6 66
  91.0554 8.3 346
  96.0092 1.4 58
  97.0411 23.9 999
  99.0566 4.3 179
  103.056 2.2 91
  109.0175 3.5 146
  113.0366 2.1 87
  116.0506 5.1 213
  118.0668 15.5 647
  125.0363 2 83
  126.0442 11.7 489
  146.062 5.5 229
  156.0829 2.4 100
  157.0767 3.1 129
  172.0779 2.5 104
  173.1099 1.6 66
  174.0554 2.6 108
  189.1041 5.3 221
  200.0726 20.1 840
  201.0683 4.9 204
  217.0993 2.3 96
//