ACCESSION: MSBNK-Eawag-EA277008
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0002-0190000000-bb37e2a63f8e79d34033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.71
  88.039 C3H6NO2+ 1 88.0393 -3.12
  120.0808 C8H10N+ 1 120.0808 0.12
  163.0756 C10H11O2+ 1 163.0754 1.74
  175.0866 C10H11N2O+ 1 175.0866 0.35
  180.102 C10H14NO2+ 1 180.1019 0.42
  189.1024 C11H13N2O+ 1 189.1022 0.69
  190.086 C11H12NO2+ 1 190.0863 -1.18
  200.0706 C12H10NO2+ 1 200.0706 -0.07
  203.0815 C11H11N2O2+ 1 203.0815 0.03
  217.0972 C12H13N2O2+ 1 217.0972 0.35
  218.0818 C12H12NO3+ 1 218.0812 2.8
  228.0658 C13H10NO3+ 1 228.0655 1.01
  235.1078 C12H15N2O3+ 1 235.1077 0.43
  245.092 C13H13N2O3+ 1 245.0921 -0.12
  246.0759 C13H12NO4+ 1 246.0761 -0.59
  249.1226 C13H17N2O3+ 1 249.1234 -2.97
  260.0918 C14H14NO4+ 1 260.0917 0.1
  263.1026 C13H15N2O4+ 1 263.1026 -0.28
  277.1183 C14H17N2O4+ 1 277.1183 0.06
  278.1023 C14H16NO5+ 1 278.1023 -0.1
  295.1292 C14H19N2O5+ 1 295.1288 1.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  70.0288 8471.4 3
  88.039 13286.1 5
  120.0808 172266.4 76
  163.0756 11630.4 5
  175.0866 77311.6 34
  180.102 547979.8 242
  189.1024 10863.3 4
  190.086 7422.9 3
  200.0706 77943.2 34
  203.0815 14851.1 6
  217.0972 61037.6 27
  218.0818 11893.8 5
  228.0658 35423.3 15
  235.1078 874225.7 387
  245.092 265030.6 117
  246.0759 7679.7 3
  249.1226 10903.6 4
  260.0918 290260.7 128
  263.1026 168044.4 74
  277.1183 685834.7 303
  278.1023 23088.7 10
  295.1292 2256144.9 999
//