ACCESSION: MSBNK-Eawag-EA277010
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-1910000000-4dc830a5cb8dc7aa5d50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.28
  88.0393 C3H6NO2+ 1 88.0393 0.29
  91.0542 C7H7+ 1 91.0542 -0.29
  98.0237 C4H4NO2+ 1 98.0237 0.56
  99.0079 C4H3O3+ 1 99.0077 2.72
  103.0542 C8H7+ 1 103.0542 0.03
  119.0729 C8H9N+ 1 119.073 -0.76
  120.0808 C8H10N+ 1 120.0808 0.45
  121.0648 C8H9O+ 1 121.0648 -0.18
  130.0651 C9H8N+ 1 130.0651 -0.04
  131.0491 C9H7O+ 1 131.0491 -0.47
  135.0805 C9H11O+ 1 135.0804 0.29
  144.0806 C10H10N+ 1 144.0808 -1.08
  147.0916 C9H11N2+ 1 147.0917 -0.64
  157.0648 C11H9O+ 1 157.0648 0.18
  163.0754 C10H11O2+ 1 163.0754 0.52
  172.0757 C11H10NO+ 1 172.0757 -0.12
  175.0866 C10H11N2O+ 1 175.0866 0.17
  180.1019 C10H14NO2+ 1 180.1019 0.03
  182.06 C12H8NO+ 1 182.06 -0.11
  189.1024 C11H13N2O+ 1 189.1022 0.95
  190.0862 C11H12NO2+ 1 190.0863 -0.24
  200.0706 C12H10NO2+ 1 200.0706 -0.12
  217.097 C12H13N2O2+ 1 217.0972 -0.48
  218.0809 C12H12NO3+ 1 218.0812 -1.28
  228.066 C13H10NO3+ 1 228.0655 2.28
  235.1077 C12H15N2O3+ 1 235.1077 0.09
  260.091 C14H14NO4+ 1 260.0917 -2.82
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  70.0288 96499.9 53
  88.0393 184960 103
  91.0542 146424.6 81
  98.0237 8684.8 4
  99.0079 6140.9 3
  103.0542 57430.6 31
  119.0729 9458.6 5
  120.0808 1793103.5 999
  121.0648 159713.9 88
  130.0651 136423.2 76
  131.0491 63001 35
  135.0805 9960 5
  144.0806 15032.6 8
  147.0916 26625 14
  157.0648 33099 18
  163.0754 32971.5 18
  172.0757 100491.3 55
  175.0866 411771.1 229
  180.1019 406972.8 226
  182.06 75946.8 42
  189.1024 14321.8 7
  190.0862 66268.8 36
  200.0706 290751.1 161
  217.097 24608.6 13
  218.0809 19685 10
  228.066 5588.8 3
  235.1077 89271.9 49
  260.091 6909.9 3
//