ACCESSION: MSBNK-Eawag-EA281503
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0904000000-7600dabce161d6ad0597
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.1015 C6H13+ 1 85.1012 3.33
  102.1279 C6H16N+ 1 102.1277 1.8
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0644 C8H9O+ 1 121.0648 -3.65
  128.1435 C8H18N+ 1 128.1434 0.81
  154.1229 C9H16NO+ 1 154.1226 1.81
  163.0761 C10H11O2+ 1 163.0754 4.38
  172.1334 C9H18NO2+ 1 172.1332 1.07
  180.102 C10H14NO2+ 1 180.1019 0.42
  200.0701 C12H10NO2+ 1 200.0706 -2.77
  228.0653 C13H10NO3+ 1 228.0655 -1.05
  259.1806 C16H23N2O+ 1 259.1805 0.5
  319.2017 C18H27N2O3+ 1 319.2016 0.32
  333.2186 C19H29N2O3+ 1 333.2173 3.93
  361.2121 C20H29N2O4+ 1 361.2122 -0.18
  379.223 C20H31N2O5+ 1 379.2227 0.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  85.1015 9432.4 3
  102.1279 6912.2 2
  120.0808 163062.4 55
  121.0644 12418.2 4
  128.1435 107540.8 36
  154.1229 22927.7 7
  163.0761 14955.8 5
  172.1334 2952211.3 999
  180.102 436478.4 147
  200.0701 11007.2 3
  228.0653 7258.8 2
  259.1806 118090.7 39
  319.2017 927381.4 313
  333.2186 13194 4
  361.2121 32721.4 11
  379.223 862899.1 291
//