ACCESSION: MSBNK-Eawag-EA277004
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-1910000000-52a403f4803078304fe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.85
  88.0394 C3H6NO2+ 1 88.0393 1.08
  91.0543 C7H7+ 1 91.0542 0.7
  93.0695 C7H9+ 1 93.0699 -4.16
  103.0543 C8H7+ 1 103.0542 0.81
  120.081 C8H10N+ 1 120.0808 1.45
  121.0648 C8H9O+ 1 121.0648 0.4
  129.0697 C10H9+ 1 129.0699 -1.45
  130.0652 C9H8N+ 1 130.0651 0.8
  131.0492 C9H7O+ 1 131.0491 0.52
  135.0803 C9H11O+ 1 135.0804 -0.9
  144.0809 C10H10N+ 1 144.0808 0.93
  157.0648 C11H9O+ 1 157.0648 0.06
  163.0755 C10H11O2+ 1 163.0754 0.88
  172.0758 C11H10NO+ 1 172.0757 0.58
  175.0867 C10H11N2O+ 1 175.0866 0.52
  180.1021 C10H14NO2+ 1 180.1019 0.92
  182.0599 C12H8NO+ 1 182.06 -0.55
  189.1021 C11H13N2O+ 1 189.1022 -0.79
  190.0865 C11H12NO2+ 1 190.0863 1.03
  200.0707 C12H10NO2+ 1 200.0706 0.52
  217.097 C12H13N2O2+ 1 217.0972 -0.62
  218.0814 C12H12NO3+ 1 218.0812 1.19
  235.1081 C12H15N2O3+ 1 235.1077 1.58
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  70.0288 132446 54
  88.0394 248378.4 102
  91.0543 198549.8 82
  93.0695 8133.8 3
  103.0543 74176.5 30
  120.081 2416839.5 999
  121.0648 216836.4 89
  129.0697 9759.5 4
  130.0652 173744.4 71
  131.0492 77400 31
  135.0803 13897.2 5
  144.0809 27109.1 11
  157.0648 42466.1 17
  163.0755 57746.5 23
  172.0758 129525.4 53
  175.0867 547870.9 226
  180.1021 588130.2 243
  182.0599 93003.7 38
  189.1021 22023.4 9
  190.0865 98748.4 40
  200.0707 394769.9 163
  217.097 32801 13
  218.0814 22559.9 9
  235.1081 132502.7 54
//