ACCESSION: MSBNK-Eawag-EA281560
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 377.2074
MS$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$SPLASH: splash10-0udi-0391000000-229484da4f69e789cd17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0199 C4H3N2O2- 1 111.02 -1.36
  116.0504 C8H6N- 1 116.0506 -1.32
  118.0661 C8H8N- 1 118.0662 -1.21
  126.1286 C8H16N- 1 126.1288 -2.09
  156.0823 C11H10N- 1 156.0819 2.54
  172.0771 C11H10NO- 1 172.0768 1.64
  174.0561 C10H8NO2- 1 174.0561 0.51
  197.1296 C10H17N2O2- 1 197.1296 0.04
  200.0717 C12H10NO2- 1 200.0717 -0.11
  227.1411 C11H19N2O3- 1 227.1401 4.42
  230.155 C15H20NO- 1 230.155 0.01
  273.197 C17H25N2O- 1 273.1972 -1.05
  285.161 C17H21N2O2- 1 285.1609 0.38
  301.1922 C18H25N2O2- 1 301.1922 0.13
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  111.0199 3495 70
  116.0504 2918.5 59
  118.0661 7213.3 146
  126.1286 5541.7 112
  156.0823 4170.6 84
  172.0771 2181.2 44
  174.0561 4302.7 87
  197.1296 2618.5 53
  200.0717 49288.4 999
  227.1411 2831.9 57
  230.155 5897.3 119
  273.197 8713.8 176
  285.161 18831.4 381
  301.1922 9739.9 197
//