MassBank Record: AU580906

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Aspartame; LC-ESI-QTOF; MS2; CE: RAMP 21.4-32.1 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU580906
RECORD_TITLE: Aspartame; LC-ESI-QTOF; MS2; CE: RAMP 21.4-32.1 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5809

CH$NAME: Aspartame
CH$NAME: (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N2O5
CH$EXACT_MASS: 294.1215717
CH$SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](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 D02381
CH$LINK: PUBCHEM CID:134601
CH$LINK: INCHIKEY IAOZJIPTCAWIRG-QWRGUYRKSA-N
CH$LINK: CHEMSPIDER 118630
CH$LINK: COMPTOX DTXSID0020107

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.4-32.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.131 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 79.0203
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00e9-0930000000-d8dbb5a34c019dc70708
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0381 C3H6NO2+ 2 88.0393 -13.24
  120.0797 C8H10N+ 2 120.0808 -8.82
  121.0631 C8H9O+ 2 121.0648 -13.7
  121.0825 C7[13]CH10N+ 1 121.0847 -17.65
  130.0637 C6H10O3+ 2 130.0624 9.71
  131.0497 C9H7O+ 1 131.0491 3.92
  147.0902 C6H13NO3+ 2 147.089 8.3
  163.0738 C10H11O2+ 2 163.0754 -9.78
  164.0759 C5H12N2O4+ 1 164.0792 -19.67
  172.0744 C11H10NO+ 2 172.0757 -7.3
  175.0858 C10H11N2O+ 2 175.0866 -4.26
  176.0873 C11H12O2+ 2 176.0832 23.59
  180.1011 C10H14NO2+ 2 180.1019 -4.24
  181.1037 C9[13]CH14NO2+ 1 181.1058 -11.6
  182.0596 C12H8NO+ 2 182.06 -2.46
  190.0862 C11H12NO2+ 2 190.0863 -0.19
  200.0702 C12H10NO2+ 2 200.0706 -2.08
  201.073 C9H13O5+ 1 201.0757 -13.83
  217.0964 C12H13N2O2+ 2 217.0972 -3.63
  218.0864 C8H14N2O5+ 2 218.0897 -15.33
  235.1063 C12H15N2O3+ 1 235.1077 -5.91
  236.1146 C12H16N2O3+ 1 236.1155 -4.15
  260.091 C14H14NO4+ 1 260.0917 -2.93
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  88.0381 336 29
  120.0797 11272 999
  121.0631 1416 125
  121.0825 892 79
  130.0637 856 75
  131.0497 476 42
  147.0902 468 41
  163.0738 828 73
  164.0759 308 27
  172.0744 768 68
  175.0858 3676 325
  176.0873 324 28
  180.1011 7552 669
  181.1037 604 53
  182.0596 492 43
  190.0862 608 53
  200.0702 3956 350
  201.073 740 65
  217.0964 596 52
  218.0864 336 29
  235.1063 3100 274
  236.1146 608 53
  260.091 880 77
//