ACCESSION: EA277003
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; 30%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
CH$LINK: CAS 22839-47-0
CH$LINK: CHEBI 2877
CH$LINK: KEGG C11045
CH$LINK: PUBCHEM CID:2242
CH$LINK: INCHIKEY IAOZJIPTCAWIRG-GHMZBOCLSA-N
CH$LINK: CHEMSPIDER 2155
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  70.0288 1 C3H4NO+ 70.0287 0.57
  88.0393 1 C3H6NO2+ 88.0393 0.29
  91.0541 1 C7H7+ 91.0542 -1.28
  98.0236 1 C4H4NO2+ 98.0237 -0.15
  103.0543 1 C8H7+ 103.0542 0.71
  120.0808 1 C8H10N+ 120.0808 0.45
  121.0647 1 C8H9O+ 121.0648 -0.59
  130.0649 1 C9H8N+ 130.0651 -1.74
  131.0492 1 C9H7O+ 131.0491 0.6
  157.0644 1 C11H9O+ 157.0648 -2.24
  163.0753 1 C10H11O2+ 163.0754 -0.22
  172.0757 1 C11H10NO+ 172.0757 0.17
  175.0866 1 C10H11N2O+ 175.0866 -0.05
  180.102 1 C10H14NO2+ 180.1019 0.42
  182.0597 1 C12H8NO+ 182.06 -1.65
  189.1024 1 C11H13N2O+ 189.1022 0.58
  190.0861 1 C11H12NO2+ 190.0863 -0.76
  200.0705 1 C12H10NO2+ 200.0706 -0.47
  203.0814 1 C11H11N2O2+ 203.0815 -0.56
  217.0972 1 C12H13N2O2+ 217.0972 0.03
  218.0816 1 C12H12NO3+ 218.0812 1.93
  228.0657 1 C13H10NO3+ 228.0655 0.57
  235.1077 1 C12H15N2O3+ 235.1077 0.09
  242.0813 1 C14H12NO3+ 242.0812 0.41
  245.0923 1 C13H13N2O3+ 245.0921 0.86
  260.0915 1 C14H14NO4+ 260.0917 -1.05
  263.1032 1 C13H15N2O4+ 263.1026 2.15
  295.1287 1 C14H19N2O5+ 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
