ACCESSION: MSBNK-Eawag-EA281551
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 35%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 377.2074
MS$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: splash10-0f6t-0049000000-b57b4216d591e92045b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.1288 C8H16N- 1 126.1288 -0.5
170.1189 C9H16NO2- 1 170.1187 1.69
174.056 C10H8NO2- 1 174.0561 -0.41
182.1186 C10H16NO2- 1 182.1187 -0.12
197.13 C10H17N2O2- 1 197.1296 2.23
200.0718 C12H10NO2- 1 200.0717 0.29
230.1551 C15H20NO- 1 230.155 0.14
244.0616 C13H10NO4- 1 244.0615 0.2
257.2024 C17H25N2- 1 257.2023 0.15
276.0873 C14H14NO5- 1 276.0877 -1.51
283.1818 C18H23N2O- 1 283.1816 0.65
301.1921 C18H25N2O2- 1 301.1922 -0.27
317.1868 C18H25N2O3- 1 317.1871 -0.87
327.1711 C19H23N2O3- 1 327.1714 -1.03
331.2036 C19H27N2O3- 1 331.2027 2.76
345.182 C19H25N2O4- 1 345.182 0
359.1975 C20H27N2O4- 1 359.1976 -0.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
126.1288 46490.4 7
170.1189 16397.4 2
174.056 113795.4 19
182.1186 20979.7 3
197.13 21111.6 3
200.0718 3067739 517
230.1551 211429.6 35
244.0616 90017.3 15
257.2024 176711.9 29
276.0873 22834.1 3
283.1818 135938.3 22
301.1921 623490 105
317.1868 119424.6 20
327.1711 73920.7 12
331.2036 22635.2 3
345.182 5924886.4 999
359.1975 1051318 177
//
