ACCESSION: MSBNK-Eawag-EA277007
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-2900000000-7320005b25edc2a7a561
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 1.14
  77.0386 C6H5+ 1 77.0386 -0.35
  88.0394 C3H6NO2+ 1 88.0393 1.08
  91.0543 C7H7+ 1 91.0542 1.03
  93.0699 C7H9+ 1 93.0699 0.57
  98.0236 C4H4NO2+ 1 98.0237 -0.15
  103.0544 C8H7+ 1 103.0542 1.29
  104.0496 C7H6N+ 1 104.0495 0.91
  105.0445 C6H5N2+ 1 105.0447 -1.85
  117.0699 C9H9+ 1 117.0699 -0.23
  118.0657 C8H8N+ 1 118.0651 4.78
  120.081 C8H10N+ 1 120.0808 1.45
  121.0649 C8H9O+ 1 121.0648 1.06
  128.0625 C10H8+ 1 128.0621 3.34
  129.07 C10H9+ 1 129.0699 0.8
  130.0652 C9H8N+ 1 130.0651 0.65
  135.0804 C9H11O+ 1 135.0804 -0.68
  144.0808 C10H10N+ 1 144.0808 0.1
  146.0597 C9H8NO+ 1 146.06 -2.33
  154.0652 C11H8N+ 1 154.0651 0.81
  155.0598 C10H7N2+ 1 155.0604 -3.64
  172.0765 C11H10NO+ 1 172.0757 4.53
  182.06 C12H8NO+ 1 182.06 -0.44
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.0288 90129 46
  77.0386 26317 13
  88.0394 113278.5 58
  91.0543 390634 201
  93.0699 93752.4 48
  98.0236 9799.6 5
  103.0544 629439.2 324
  104.0496 9084.6 4
  105.0445 7118.5 3
  117.0699 16048.4 8
  118.0657 10352.7 5
  120.081 1936695.9 999
  121.0649 175242.8 90
  128.0625 10342.3 5
  129.07 22622.9 11
  130.0652 113039.6 58
  135.0804 12219.8 6
  144.0808 51678 26
  146.0597 10414.6 5
  154.0652 43569.3 22
  155.0598 14182 7
  172.0765 8314 4
  182.06 17496 9
//