ACCESSION: MSBNK-Eawag-EA277014
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$FOCUSED_ION: BASE_PEAK 295.1297
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1288
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$SPLASH: splash10-004i-0090000000-e8d5069629815bfa4dad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0808 C8H10N+ 1 120.0808 0.04
  175.0867 C10H11N2O+ 1 175.0866 0.52
  180.102 C10H14NO2+ 1 180.1019 0.47
  200.0705 C12H10NO2+ 1 200.0706 -0.32
  217.097 C12H13N2O2+ 1 217.0972 -0.53
  218.081 C12H12NO3+ 1 218.0812 -0.96
  228.0657 C13H10NO3+ 1 228.0655 0.92
  235.1079 C12H15N2O3+ 1 235.1077 0.9
  245.0922 C13H13N2O3+ 1 245.0921 0.66
  246.0761 C13H12NO4+ 1 246.0761 -0.06
  249.1234 C13H17N2O3+ 1 249.1234 0.33
  260.0918 C14H14NO4+ 1 260.0917 0.1
  263.1028 C13H15N2O4+ 1 263.1026 0.75
  277.1184 C14H17N2O4+ 1 277.1183 0.53
  278.1022 C14H16NO5+ 1 278.1023 -0.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  120.0808 15622.7 9
  175.0867 2045.2 1
  180.102 240254.7 150
  200.0705 2210.4 1
  217.097 19333.8 12
  218.081 2921.9 1
  228.0657 4788.4 2
  235.1079 617790.2 385
  245.0922 449718.3 280
  246.0761 4229.9 2
  249.1234 8789.7 5
  260.0918 204150.6 127
  263.1028 491410.9 306
  277.1184 1599971.8 999
  278.1022 38027.1 23
//