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
//