ACCESSION: MSBNK-Eawag-EA277009
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-008i-0950000000-028fd567a06ad1360f9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0288 C3H4NO+ 1 70.0287 0.14
88.0393 C3H6NO2+ 1 88.0393 -0.06
91.0542 C7H7+ 1 91.0542 -0.84
103.054 C8H7+ 1 103.0542 -2.3
120.0808 C8H10N+ 1 120.0808 -0.05
121.0648 C8H9O+ 1 121.0648 -0.26
130.065 C9H8N+ 1 130.0651 -0.66
131.0491 C9H7O+ 1 131.0491 0.07
147.0918 C9H11N2+ 1 147.0917 0.72
157.0647 C11H9O+ 1 157.0648 -0.71
163.0753 C10H11O2+ 1 163.0754 -0.04
172.0757 C11H10NO+ 1 172.0757 0.11
175.0866 C10H11N2O+ 1 175.0866 -0.05
180.102 C10H14NO2+ 1 180.1019 0.53
182.0601 C12H8NO+ 1 182.06 0.44
189.1022 C11H13N2O+ 1 189.1022 -0.26
190.0862 C11H12NO2+ 1 190.0863 -0.08
200.0705 C12H10NO2+ 1 200.0706 -0.32
203.0816 C11H11N2O2+ 1 203.0815 0.42
217.097 C12H13N2O2+ 1 217.0972 -0.62
218.0812 C12H12NO3+ 1 218.0812 0.23
228.0655 C13H10NO3+ 1 228.0655 -0.13
235.1078 C12H15N2O3+ 1 235.1077 0.18
242.0804 C14H12NO3+ 1 242.0812 -3.14
245.0918 C13H13N2O3+ 1 245.0921 -0.93
260.0916 C14H14NO4+ 1 260.0917 -0.4
263.1032 C13H15N2O4+ 1 263.1026 2.04
277.1183 C14H17N2O4+ 1 277.1183 0.06
295.1293 C14H19N2O5+ 1 295.1288 1.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
70.0288 59462.4 40
88.0393 122762.5 83
91.0542 53276.7 36
103.054 18354.3 12
120.0808 906344.4 615
121.0648 59631 40
130.065 37716.5 25
131.0491 39035.7 26
147.0918 6737 4
157.0647 15862.7 10
163.0753 69602.6 47
172.0757 46114.2 31
175.0866 404537.7 274
180.102 1469985.7 999
182.0601 46287.5 31
189.1022 47543.3 32
190.0862 41114.8 27
200.0705 384394.4 261
203.0816 42089.8 28
217.097 119470.8 81
218.0812 44373.8 30
228.0655 57274.8 38
235.1078 975530.9 662
242.0804 11252.8 7
245.0918 52908.1 35
260.0916 199108.5 135
263.1032 9208.7 6
277.1183 27459.2 18
295.1293 57549.2 39
//
