ACCESSION: MSBNK-Eawag-EA277011
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00di-1900000000-1df80fff8adfcd93b796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.85
  88.0394 C3H6NO2+ 1 88.0393 0.63
  91.0543 C7H7+ 1 91.0542 0.7
  93.07 C7H9+ 1 93.0699 1.86
  98.0237 C4H4NO2+ 1 98.0237 0.26
  99.0075 C4H3O3+ 1 99.0077 -1.52
  103.0543 C8H7+ 1 103.0542 0.71
  119.0729 C8H9N+ 1 119.073 -0.43
  120.0809 C8H10N+ 1 120.0808 1.03
  121.0648 C8H9O+ 1 121.0648 0.4
  129.0699 C10H9+ 1 129.0699 0.1
  130.0652 C9H8N+ 1 130.0651 0.42
  131.0493 C9H7O+ 1 131.0491 0.91
  135.0804 C9H11O+ 1 135.0804 -0.53
  144.0808 C10H10N+ 1 144.0808 0.45
  145.0645 C10H9O+ 1 145.0648 -1.66
  147.0917 C9H11N2+ 1 147.0917 0.24
  154.0653 C11H8N+ 1 154.0651 1.39
  157.0649 C11H9O+ 1 157.0648 0.5
  163.0758 C10H11O2+ 1 163.0754 2.72
  172.0757 C11H10NO+ 1 172.0757 0.11
  175.0867 C10H11N2O+ 1 175.0866 0.4
  180.1019 C10H14NO2+ 1 180.1019 0.08
  182.0601 C12H8NO+ 1 182.06 0.22
  190.0862 C11H12NO2+ 1 190.0863 -0.13
  200.0707 C12H10NO2+ 1 200.0706 0.47
  245.0912 C13H13N2O3+ 1 245.0921 -3.54
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.0288 99697.5 51
  88.0394 173755.1 90
  91.0543 225754.3 117
  93.07 6462.7 3
  98.0237 8700 4
  99.0075 5838.9 3
  103.0543 104732.6 54
  119.0729 11801.7 6
  120.0809 1917947.1 999
  121.0648 167920.3 87
  129.0699 14586.2 7
  130.0652 139358.1 72
  131.0493 25996.5 13
  135.0804 16981.5 8
  144.0808 58356.2 30
  145.0645 5696.2 2
  147.0917 30164.3 15
  154.0653 11363.4 5
  157.0649 36090.6 18
  163.0758 8712.2 4
  172.0757 86897.7 45
  175.0867 119981.5 62
  180.1019 30591.7 15
  182.0601 80502 41
  190.0862 27881.3 14
  200.0707 69603.3 36
  245.0912 5923.4 3
//