ACCESSION: MSBNK-Eawag-EA281553
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 377.2074
MS$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$SPLASH: splash10-0udi-0196000000-932c1b5c60dfdabd5f3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.1289 C8H16N- 1 126.1288 0.61
  174.0563 C10H8NO2- 1 174.0561 1.48
  197.1293 C10H17N2O2- 1 197.1296 -1.12
  200.0718 C12H10NO2- 1 200.0717 0.39
  230.1552 C15H20NO- 1 230.155 0.62
  257.2022 C17H25N2- 1 257.2023 -0.59
  283.1827 C18H23N2O- 1 283.1816 3.93
  285.161 C17H21N2O2- 1 285.1609 0.52
  301.1919 C18H25N2O2- 1 301.1922 -0.84
  317.1869 C18H25N2O3- 1 317.1871 -0.43
  327.1708 C19H23N2O3- 1 327.1714 -1.73
  345.1824 C19H25N2O4- 1 345.182 1.1
  359.1981 C20H27N2O4- 1 359.1976 1.31
  377.2084 C20H29N2O5- 1 377.2082 0.59
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  126.1289 18874.3 74
  174.0563 28743.5 114
  197.1293 10542.2 41
  200.0718 251471.9 999
  230.1552 73246 290
  257.2022 54921 218
  283.1827 17805.3 70
  285.161 32501.8 129
  301.1919 115731.1 459
  317.1869 35755.4 142
  327.1708 32234.9 128
  345.1824 31447.6 124
  359.1981 42945 170
  377.2084 66039.3 262
//