ACCESSION: MSBNK-Eawag-EA277006
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-2f62a79a0a16736166f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.14
  77.0389 C6H5+ 1 77.0386 4.59
  88.0393 C3H6NO2+ 1 88.0393 -0.28
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 0.47
  98.0237 C4H4NO2+ 1 98.0237 0.56
  103.0542 C8H7+ 1 103.0542 0.13
  117.0702 C9H9+ 1 117.0699 2.93
  118.0649 C8H8N+ 1 118.0651 -1.91
  119.0733 C8H9N+ 1 119.073 3.19
  120.0808 C8H10N+ 1 120.0808 0.54
  121.0648 C8H9O+ 1 121.0648 -0.18
  129.0697 C10H9+ 1 129.0699 -1.52
  130.0651 C9H8N+ 1 130.0651 -0.35
  135.0805 C9H11O+ 1 135.0804 0.06
  144.0807 C10H10N+ 1 144.0808 -0.66
  147.0912 C9H11N2+ 1 147.0917 -2.96
  154.0651 C11H8N+ 1 154.0651 -0.43
  155.0608 C10H7N2+ 1 155.0604 2.87
  157.0644 C11H9O+ 1 157.0648 -2.17
  172.0755 C11H10NO+ 1 172.0757 -0.82
  175.0871 C10H11N2O+ 1 175.0866 2.74
  182.0604 C12H8NO+ 1 182.06 1.92
  200.0703 C12H10NO2+ 1 200.0706 -1.72
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  70.0288 106844.4 39
  77.0389 13939.8 5
  88.0393 188547.9 69
  91.0542 406200.1 150
  93.0699 43932.3 16
  98.0237 16780.3 6
  103.0542 270005.4 99
  117.0702 12233.7 4
  118.0649 16876.4 6
  119.0733 9574.6 3
  120.0808 2700498.3 999
  121.0648 273758.1 101
  129.0697 32854.9 12
  130.0651 172861.3 63
  135.0805 17863.2 6
  144.0807 76212.8 28
  147.0912 24727.1 9
  154.0651 39149.9 14
  155.0608 10235.1 3
  157.0644 18674.9 6
  172.0755 45748.2 16
  175.0871 12320.3 4
  182.0604 51675.3 19
  200.0703 21514.4 7
//