ACCESSION: MSBNK-Eawag-EA277053
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2770

CH$NAME: Aspartame
CH$NAME: 3-amino-4-[(1-benzyl-2-keto-2-methoxy-ethyl)amino]-4-keto-butyric acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O₅
CH$EXACT_MASS: 294.1216
CH$SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
CH$LINK: CAS 22839-47-0
CH$LINK: CHEBI 2877
CH$LINK: KEGG C11045
CH$LINK: PUBCHEM CID:134601
CH$LINK: INCHIKEY IAOZJIPTCAWIRG-QWRGUYRKSA-N
CH$LINK: CHEMSPIDER 2155
CH$LINK: COMPTOX DTXSID0020107

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 293.1137
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1143
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0uxr-0390000000-259e46d2ae224aa7f73e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0298 C3H4NO- 1 70.0298 -0.68
  97.0404 C4H5N2O- 1 97.0407 -3.26
  126.0437 C5H6N2O2- 1 126.0435 1.78
  146.061 C9H8NO- 1 146.0611 -0.6
  173.1085 C11H13N2- 1 173.1084 0.45
  174.0565 C10H8NO2- 1 174.0561 2.57
  189.1037 C11H13N2O- 1 189.1033 1.76
  199.0878 C12H11N2O- 1 199.0877 0.72
  200.0719 C12H10NO2- 1 200.0717 0.79
  201.0676 C11H9N2O2- 1 201.067 3.18
  217.0985 C12H13N2O2- 1 217.0983 1.24
  243.0776 C13H11N2O3- 1 243.0775 0.39
  261.0881 C13H13N2O4- 1 261.0881 -0.12
  275.1035 C14H15N2O4- 1 275.1037 -1.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.0298 6949.9 48
  97.0404 5740.4 40
  126.0437 7409.4 52
  146.061 47892.3 336
  173.1085 27971.6 196
  174.0565 15894.8 111
  189.1037 3910.9 27
  199.0878 15678.1 110
  200.0719 142184.8 999
  201.0676 6488.7 45
  217.0985 78685 552
  243.0776 12758.4 89
  261.0881 70435.1 494
  275.1035 14075 98
//