ACCESSION: EA277009
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; 30%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  70.0288 1 C3H4NO+ 70.0287 0.14
  88.0393 1 C3H6NO2+ 88.0393 -0.06
  91.0542 1 C7H7+ 91.0542 -0.84
  103.054 1 C8H7+ 103.0542 -2.3
  120.0808 1 C8H10N+ 120.0808 -0.05
  121.0648 1 C8H9O+ 121.0648 -0.26
  130.065 1 C9H8N+ 130.0651 -0.66
  131.0491 1 C9H7O+ 131.0491 0.07
  147.0918 1 C9H11N2+ 147.0917 0.72
  157.0647 1 C11H9O+ 157.0648 -0.71
  163.0753 1 C10H11O2+ 163.0754 -0.04
  172.0757 1 C11H10NO+ 172.0757 0.11
  175.0866 1 C10H11N2O+ 175.0866 -0.05
  180.102 1 C10H14NO2+ 180.1019 0.53
  182.0601 1 C12H8NO+ 182.06 0.44
  189.1022 1 C11H13N2O+ 189.1022 -0.26
  190.0862 1 C11H12NO2+ 190.0863 -0.08
  200.0705 1 C12H10NO2+ 200.0706 -0.32
  203.0816 1 C11H11N2O2+ 203.0815 0.42
  217.097 1 C12H13N2O2+ 217.0972 -0.62
  218.0812 1 C12H12NO3+ 218.0812 0.23
  228.0655 1 C13H10NO3+ 228.0655 -0.13
  235.1078 1 C12H15N2O3+ 235.1077 0.18
  242.0804 1 C14H12NO3+ 242.0812 -3.14
  245.0918 1 C13H13N2O3+ 245.0921 -0.93
  260.0916 1 C14H14NO4+ 260.0917 -0.4
  263.1032 1 C13H15N2O4+ 263.1026 2.04
  277.1183 1 C14H17N2O4+ 277.1183 0.06
  295.1293 1 C14H19N2O5+ 295.1288 1.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  70.0288 59462.4 40
  88.0393 122762.5 83
  91.0542 53276.7 36
  103.054 18354.3 12
  120.0808 906344.4 615
  121.0648 59631 40
  130.065 37716.5 25
  131.0491 39035.7 26
  147.0918 6737 4
  157.0647 15862.7 10
  163.0753 69602.6 47
  172.0757 46114.2 31
  175.0866 404537.7 274
  180.102 1469985.7 999
  182.0601 46287.5 31
  189.1022 47543.3 32
  190.0862 41114.8 27
  200.0705 384394.4 261
  203.0816 42089.8 28
  217.097 119470.8 81
  218.0812 44373.8 30
  228.0655 57274.8 38
  235.1078 975530.9 662
  242.0804 11252.8 7
  245.0918 52908.1 35
  260.0916 199108.5 135
  263.1032 9208.7 6
  277.1183 27459.2 18
  295.1293 57549.2 39
