ACCESSION: MSBNK-Eawag-EA281511
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 60%; 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 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 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 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-2900000000-16a9fb5d4168665047e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.06
70.0288 C3H4NO+ 1 70.0287 0.71
85.1012 C6H13+ 1 85.1012 0.27
88.0393 C3H6NO2+ 1 88.0393 0.4
91.0542 C7H7+ 1 91.0542 0.15
103.0542 C8H7+ 1 103.0542 0.03
112.1122 C7H14N+ 1 112.1121 0.75
120.0808 C8H10N+ 1 120.0808 0.45
121.0648 C8H9O+ 1 121.0648 -0.34
128.1432 C8H18N+ 1 128.1434 -1.06
130.0649 C9H8N+ 1 130.0651 -1.81
130.1227 C7H16NO+ 1 130.1226 0.84
131.0488 C9H7O+ 1 131.0491 -2.45
154.1225 C9H16NO+ 1 154.1226 -0.65
172.1334 C9H18NO2+ 1 172.1332 1.02
175.087 C10H11N2O+ 1 175.0866 2.12
180.1013 C10H14NO2+ 1 180.1019 -3.25
231.1855 C15H23N2+ 1 231.1856 -0.24
259.1806 C16H23N2O+ 1 259.1805 0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.0699 62812.2 88
70.0288 25501.4 36
85.1012 104604.2 147
88.0393 60428.7 85
91.0542 84375.5 119
103.0542 9850.6 13
112.1122 18443.8 26
120.0808 232738.3 328
121.0648 14897.7 21
128.1432 7662.9 10
130.0649 3426.6 4
130.1227 8917.2 12
131.0488 3327.1 4
154.1225 20733.7 29
172.1334 707444 999
175.087 4977.2 7
180.1013 5548.8 7
231.1855 36858.2 52
259.1806 60610.1 85
//
