ACCESSION: MSBNK-Eawag-EA281564
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 35%; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 377.2074
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2082
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: splash10-0002-0039000000-01683ffea1bff75808c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.1287 C8H16N- 1 126.1288 -0.66
170.1187 C9H16NO2- 1 170.1187 0.22
174.056 C10H8NO2- 1 174.0561 -0.13
197.1296 C10H17N2O2- 1 197.1296 0.09
200.0717 C12H10NO2- 1 200.0717 0.09
230.1551 C15H20NO- 1 230.155 0.23
244.0617 C13H10NO4- 1 244.0615 0.57
257.2023 C17H25N2- 1 257.2023 -0.16
276.0872 C14H14NO5- 1 276.0877 -1.94
283.1819 C18H23N2O- 1 283.1816 1.14
301.192 C18H25N2O2- 1 301.1922 -0.4
317.1869 C18H25N2O3- 1 317.1871 -0.56
327.1714 C19H23N2O3- 1 327.1714 -0.05
331.2033 C19H27N2O3- 1 331.2027 1.64
345.1819 C19H25N2O4- 1 345.182 -0.29
359.1974 C20H27N2O4- 1 359.1976 -0.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
126.1287 3044.2 2
170.1187 2184.1 1
174.056 16453.2 13
197.1296 2985.4 2
200.0717 602866.2 479
230.1551 20391.1 16
244.0617 11671.1 9
257.2023 16233.5 12
276.0872 2566.9 2
283.1819 12966 10
301.192 79613 63
317.1869 8083.6 6
327.1714 8219.3 6
331.2033 2400.9 1
345.1819 1256329.5 999
359.1974 149771.6 119
//
