ACCESSION: MSBNK-Eawag-EA281504
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-0910000000-b4061b55a60d4f05b7ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.34
70.0289 C3H4NO+ 1 70.0287 2.14
85.1012 C6H13+ 1 85.1012 0.86
88.0393 C3H6NO2+ 1 88.0393 0.29
91.0543 C7H7+ 1 91.0542 0.48
112.1125 C7H14N+ 1 112.1121 3.69
120.0808 C8H10N+ 1 120.0808 0.45
121.0654 C8H9O+ 1 121.0648 4.86
128.1433 C8H18N+ 1 128.1434 -0.2
154.1228 C9H16NO+ 1 154.1226 0.78
172.1334 C9H18NO2+ 1 172.1332 1.19
175.0873 C10H11N2O+ 1 175.0866 3.77
180.102 C10H14NO2+ 1 180.1019 0.3
200.071 C12H10NO2+ 1 200.0706 2.12
231.1858 C15H23N2+ 1 231.1856 0.84
245.0827 C17H11NO+ 1 245.0835 -3.2
259.1806 C16H23N2O+ 1 259.1805 0.27
319.2014 C18H27N2O3+ 1 319.2016 -0.75
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.0698 62059.2 17
70.0289 19749.4 5
85.1012 140387 39
88.0393 48797.5 13
91.0543 46613.1 13
112.1125 46029 12
120.0808 322233.8 90
121.0654 17730.6 4
128.1433 58175.7 16
154.1228 60786.5 17
172.1334 3547177.3 999
175.0873 14955.5 4
180.102 158912.8 44
200.071 11104.3 3
231.1858 83928.2 23
245.0827 8596.1 2
259.1806 606493.8 170
319.2014 118792.3 33
//
