ACCESSION: MSBNK-Eawag-EA281505
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 60%; 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 2815
CH$NAME: Neotame
CH$NAME: (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H30N2O5
CH$EXACT_MASS: 378.2155
CH$SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
CH$LINK: CAS
165450-17-9
CH$LINK: PUBCHEM
CID:9810996
CH$LINK: INCHIKEY
HLIAVLHNDJUHFG-HOTGVXAUSA-N
CH$LINK: CHEMSPIDER
7986751
CH$LINK: COMPTOX
DTXSID50167950
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2243
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2227
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-3900000000-1398cbaf991a869b6828
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.47
70.0288 C3H4NO+ 1 70.0287 0.71
85.1012 C6H13+ 1 85.1012 0.04
88.0393 C3H6NO2+ 1 88.0393 -0.06
91.0542 C7H7+ 1 91.0542 -0.07
103.0544 C8H7+ 1 103.0542 1.59
112.1119 C7H14N+ 1 112.1121 -1.12
120.0808 C8H10N+ 1 120.0808 0.54
121.0649 C8H9O+ 1 121.0648 0.48
128.1433 C8H18N+ 1 128.1434 -0.44
130.0649 C9H8N+ 1 130.0651 -1.58
130.1225 C7H16NO+ 1 130.1226 -0.85
154.1226 C9H16NO+ 1 154.1226 -0.46
172.1333 C9H18NO2+ 1 172.1332 0.55
175.0874 C10H11N2O+ 1 175.0866 4.63
231.1854 C15H23N2+ 1 231.1856 -0.84
259.1805 C16H23N2O+ 1 259.1805 0.23
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
57.0699 120259.4 85
70.0288 48638.1 34
85.1012 236388.5 168
88.0393 121478.2 86
91.0542 183524.9 130
103.0544 15239.6 10
112.1119 46138.5 32
120.0808 479376.4 341
121.0649 26321.7 18
128.1433 20633.7 14
130.0649 8498.7 6
130.1225 27624.4 19
154.1226 44211.1 31
172.1333 1401459.3 999
175.0874 12010 8
231.1854 65316 46
259.1805 143490.3 102
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