ACCESSION: MSBNK-Eawag-EA277005
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-97d30c5d3bbbb2ad8551
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.43
  88.0393 C3H6NO2+ 1 88.0393 -0.06
  91.0542 C7H7+ 1 91.0542 0.15
  93.07 C7H9+ 1 93.0699 1.65
  98.0235 C4H4NO2+ 1 98.0237 -1.48
  99.008 C4H3O3+ 1 99.0077 3.03
  103.0543 C8H7+ 1 103.0542 0.61
  120.0808 C8H10N+ 1 120.0808 0.37
  121.0648 C8H9O+ 1 121.0648 -0.26
  129.0697 C10H9+ 1 129.0699 -1.06
  130.0651 C9H8N+ 1 130.0651 -0.58
  131.0493 C9H7O+ 1 131.0491 0.83
  135.08 C9H11O+ 1 135.0804 -3.56
  144.0808 C10H10N+ 1 144.0808 0.03
  147.0918 C9H11N2+ 1 147.0917 0.78
  154.0658 C11H8N+ 1 154.0651 4.44
  157.0648 C11H9O+ 1 157.0648 0.18
  163.0758 C10H11O2+ 1 163.0754 2.78
  172.0754 C11H10NO+ 1 172.0757 -1.57
  175.0865 C10H11N2O+ 1 175.0866 -0.62
  180.1017 C10H14NO2+ 1 180.1019 -1.14
  182.0602 C12H8NO+ 1 182.06 1.04
  190.0862 C11H12NO2+ 1 190.0863 -0.29
  200.0703 C12H10NO2+ 1 200.0706 -1.37
  235.1087 C12H15N2O3+ 1 235.1077 4.22
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  70.0288 131538.7 46
  88.0393 273469.3 97
  91.0542 364089.9 129
  93.07 12679.6 4
  98.0235 20216.2 7
  99.008 11326.4 4
  103.0543 129274.7 46
  120.0808 2801196.5 999
  121.0648 265070.9 94
  129.0697 17162.5 6
  130.0651 197181.4 70
  131.0493 42924.9 15
  135.08 24863.3 8
  144.0808 76835.4 27
  147.0918 37632.2 13
  154.0658 13603.9 4
  157.0648 50649.8 18
  163.0758 12229 4
  172.0754 124010.4 44
  175.0865 161493.2 57
  180.1017 48956.5 17
  182.0602 113422.9 40
  190.0862 35379.8 12
  200.0703 110448.8 39
  235.1087 16510.3 5
//