ACCESSION: MSBNK-Eawag-EA277012
RECORD_TITLE: Aspartame; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-00di-1900000000-720294fc949be1496d0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0288 C3H4NO+ 1 70.0287 0.57
88.0393 C3H6NO2+ 1 88.0393 0.4
91.0543 C7H7+ 1 91.0542 0.7
93.07 C7H9+ 1 93.0699 0.79
98.0236 C4H4NO2+ 1 98.0237 -0.46
99.0078 C4H3O3+ 1 99.0077 1.21
103.0543 C8H7+ 1 103.0542 0.61
104.0495 C7H6N+ 1 104.0495 0.52
117.0697 C9H9+ 1 117.0699 -1.17
118.0651 C8H8N+ 1 118.0651 0.12
119.073 C8H9N+ 1 119.073 0.75
120.0809 C8H10N+ 1 120.0808 0.95
121.0648 C8H9O+ 1 121.0648 0.15
128.0622 C10H8+ 1 128.0621 1.08
129.07 C10H9+ 1 129.0699 0.65
130.0652 C9H8N+ 1 130.0651 0.34
131.0493 C9H7O+ 1 131.0491 1.21
135.0803 C9H11O+ 1 135.0804 -1.27
144.0808 C10H10N+ 1 144.0808 0.45
145.0646 C10H9O+ 1 145.0648 -1.39
146.0597 C9H8NO+ 1 146.06 -2.06
147.0916 C9H11N2+ 1 147.0917 -0.37
154.0652 C11H8N+ 1 154.0651 0.48
157.0646 C11H9O+ 1 157.0648 -0.96
172.0758 C11H10NO+ 1 172.0757 0.46
175.0866 C10H11N2O+ 1 175.0866 0
182.0602 C12H8NO+ 1 182.06 0.71
200.0704 C12H10NO2+ 1 200.0706 -0.77
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
70.0288 60595.8 38
88.0393 122667.6 78
91.0543 251961.9 161
93.07 23881.9 15
98.0236 6217.2 3
99.0078 6139.8 3
103.0543 193012.6 123
104.0495 3311.7 2
117.0697 4421.4 2
118.0651 5689.6 3
119.073 6966.3 4
120.0809 1560757.7 999
121.0648 129972 83
128.0622 4325.6 2
129.07 19771.7 12
130.0652 103898.5 66
131.0493 5469.8 3
135.0803 9145 5
144.0808 51817.5 33
145.0646 6331.5 4
146.0597 4402 2
147.0916 8494.9 5
154.0652 24900.4 15
157.0646 10672.1 6
172.0758 23757.9 15
175.0866 12221.7 7
182.0602 34765.2 22
200.0704 9069.9 5
//
