ACCESSION: MSBNK-Eawag-EA281559
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0udi-0196000000-89a32a28e3aba15dad44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0667 C8H8N- 1 118.0662 4.46
  126.1289 C8H16N- 1 126.1288 0.29
  174.0559 C10H8NO2- 1 174.0561 -0.59
  182.1193 C10H16NO2- 1 182.1187 3.72
  197.1287 C10H17N2O2- 1 197.1296 -4.07
  200.0718 C12H10NO2- 1 200.0717 0.59
  230.1552 C15H20NO- 1 230.155 0.79
  257.2023 C17H25N2- 1 257.2023 -0.16
  283.1814 C18H23N2O- 1 283.1816 -0.62
  285.1611 C17H21N2O2- 1 285.1609 1.01
  301.1923 C18H25N2O2- 1 301.1922 0.46
  317.187 C18H25N2O3- 1 317.1871 -0.33
  327.1717 C19H23N2O3- 1 327.1714 0.75
  345.1823 C19H25N2O4- 1 345.182 0.81
  359.1975 C20H27N2O4- 1 359.1976 -0.28
  377.2084 C20H29N2O5- 1 377.2082 0.52
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  118.0667 2089.3 16
  126.1289 6015.7 48
  174.0559 8601.9 69
  182.1193 4770.2 38
  197.1287 3767.1 30
  200.0718 123563.2 999
  230.1552 29460.8 238
  257.2023 21148.5 170
  283.1814 7698.1 62
  285.1611 16052.7 129
  301.1923 46678.8 377
  317.187 15499.5 125
  327.1717 15745.8 127
  345.1823 13798.5 111
  359.1975 21565 174
  377.2084 25132 203
//