ACCESSION: MSBNK-Eawag-EA277013
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-2900000000-f18c8689ff5eb0eb57a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.28
  77.0386 C6H5+ 1 77.0386 0.3
  88.0393 C3H6NO2+ 1 88.0393 0.06
  91.0543 C7H7+ 1 91.0542 0.59
  93.0699 C7H9+ 1 93.0699 0.14
  98.0236 C4H4NO2+ 1 98.0237 -0.46
  99.0077 C4H3O3+ 1 99.0077 0.3
  103.0543 C8H7+ 1 103.0542 0.71
  104.0497 C7H6N+ 1 104.0495 2.06
  105.0448 C6H5N2+ 1 105.0447 0.53
  117.0698 C9H9+ 1 117.0699 -0.74
  118.0652 C8H8N+ 1 118.0651 0.29
  119.073 C8H9N+ 1 119.073 -0.01
  120.0808 C8H10N+ 1 120.0808 0.45
  121.0648 C8H9O+ 1 121.0648 -0.26
  128.062 C10H8+ 1 128.0621 -0.4
  129.0699 C10H9+ 1 129.0699 0.26
  130.0651 C9H8N+ 1 130.0651 0.03
  135.0804 C9H11O+ 1 135.0804 -0.31
  144.0807 C10H10N+ 1 144.0808 -0.25
  145.0647 C10H9O+ 1 145.0648 -0.42
  146.0598 C9H8NO+ 1 146.06 -1.58
  154.0651 C11H8N+ 1 154.0651 0.09
  155.0604 C10H7N2+ 1 155.0604 0.23
  172.0757 C11H10NO+ 1 172.0757 0.11
  182.06 C12H8NO+ 1 182.06 -0.33
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.0288 26470.2 25
  77.0386 10359.4 10
  88.0393 66343.3 64
  91.0543 213441.3 207
  93.0699 51297.8 49
  98.0236 3887.3 3
  99.0077 4097.1 3
  103.0543 353565.2 344
  104.0497 2119.4 2
  105.0448 6410.7 6
  117.0698 4147.5 4
  118.0652 4285.4 4
  119.073 7151.9 6
  120.0808 1025368.3 999
  121.0648 81894.7 79
  128.062 4555.7 4
  129.0699 8717.3 8
  130.0651 60713.3 59
  135.0804 6595.1 6
  144.0807 22834.6 22
  145.0647 2042.5 1
  146.0598 3949 3
  154.0651 22631.7 22
  155.0604 10364.3 10
  172.0757 6293.3 6
  182.06 10094.8 9
//