ACCESSION: MSBNK-Eawag-EA277059
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 30%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 293.1137
MS$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$SPLASH: splash10-0uxr-0290000000-51334d3284d73741c565
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0611 C9H8NO- 1 146.0611 -0.26
  173.1081 C11H13N2- 1 173.1084 -2.09
  174.0559 C10H8NO2- 1 174.0561 -0.99
  199.0875 C12H11N2O- 1 199.0877 -0.74
  200.0718 C12H10NO2- 1 200.0717 0.24
  217.0981 C12H13N2O2- 1 217.0983 -0.51
  243.0769 C13H11N2O3- 1 243.0775 -2.74
  261.0881 C13H13N2O4- 1 261.0881 -0.04
  275.1047 C14H15N2O4- 1 275.1037 3.41
  293.1141 C14H17N2O5- 1 293.1143 -0.5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  146.0611 12197.7 325
  173.1081 6831.7 182
  174.0559 5220.5 139
  199.0875 3621 96
  200.0718 37390.3 999
  217.0981 20847.4 557
  243.0769 3078.5 82
  261.0881 18056.1 482
  275.1047 3704.3 98
  293.1141 3955.1 105
//