MassBank Record: EA277003

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Aspartame; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

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

ACCESSION: EA277003
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-008i-0950000000-8a4e01128b325b5b7752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.57
  88.0393 C3H6NO2+ 1 88.0393 0.29
  91.0541 C7H7+ 1 91.0542 -1.28
  98.0236 C4H4NO2+ 1 98.0237 -0.15
  103.0543 C8H7+ 1 103.0542 0.71
  120.0808 C8H10N+ 1 120.0808 0.45
  121.0647 C8H9O+ 1 121.0648 -0.59
  130.0649 C9H8N+ 1 130.0651 -1.74
  131.0492 C9H7O+ 1 131.0491 0.6
  157.0644 C11H9O+ 1 157.0648 -2.24
  163.0753 C10H11O2+ 1 163.0754 -0.22
  172.0757 C11H10NO+ 1 172.0757 0.17
  175.0866 C10H11N2O+ 1 175.0866 -0.05
  180.102 C10H14NO2+ 1 180.1019 0.42
  182.0597 C12H8NO+ 1 182.06 -1.65
  189.1024 C11H13N2O+ 1 189.1022 0.58
  190.0861 C11H12NO2+ 1 190.0863 -0.76
  200.0705 C12H10NO2+ 1 200.0706 -0.47
  203.0814 C11H11N2O2+ 1 203.0815 -0.56
  217.0972 C12H13N2O2+ 1 217.0972 0.03
  218.0816 C12H12NO3+ 1 218.0812 1.93
  228.0657 C13H10NO3+ 1 228.0655 0.57
  235.1077 C12H15N2O3+ 1 235.1077 0.09
  242.0813 C14H12NO3+ 1 242.0812 0.41
  245.0923 C13H13N2O3+ 1 245.0921 0.86
  260.0915 C14H14NO4+ 1 260.0917 -1.05
  263.1032 C13H15N2O4+ 1 263.1026 2.15
  295.1287 C14H19N2O5+ 1 295.1288 -0.5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  70.0288 74178.9 41
  88.0393 137696.7 76
  91.0541 66090.9 36
  98.0236 9468.1 5
  103.0543 19379.9 10
  120.0808 1137373.3 629
  121.0647 83744.2 46
  130.0649 61805.9 34
  131.0492 51088.9 28
  157.0644 18295.9 10
  163.0753 83860.7 46
  172.0757 74897.1 41
  175.0866 490869.1 271
  180.102 1804454.8 999
  182.0597 50051.7 27
  189.1024 53919.5 29
  190.0861 49970.2 27
  200.0705 489064.2 270
  203.0814 43489 24
  217.0972 156531.4 86
  218.0816 41131.1 22
  228.0657 81985.6 45
  235.1077 1264485 700
  242.0813 15247.4 8
  245.0923 77247.9 42
  260.0915 274304 151
  263.1032 12183.4 6
  295.1287 68172.2 37
//