ACCESSION: MSBNK-Eawag-EA281554
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0591000000-3697ede49785bb74d8c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0221 C4H3NO- 1 81.022 1.7
  96.0095 C4H2NO2- 1 96.0091 3.73
  109.0173 C5H3NO2- 1 109.0169 3.33
  111.0202 C4H3N2O2- 1 111.02 1.97
  116.0507 C8H6N- 1 116.0506 1.1
  118.0665 C8H8N- 1 118.0662 2.26
  126.1287 C8H16N- 1 126.1288 -0.66
  156.0819 C11H10N- 1 156.0819 -0.02
  172.077 C11H10NO- 1 172.0768 1.35
  174.0567 C10H8NO2- 1 174.0561 3.89
  182.1185 C10H16NO2- 1 182.1187 -0.73
  197.1299 C10H17N2O2- 1 197.1296 1.77
  200.0719 C12H10NO2- 1 200.0717 1.04
  227.1393 C11H19N2O3- 1 227.1401 -3.59
  230.155 C15H20NO- 1 230.155 -0.29
  257.2025 C17H25N2- 1 257.2023 0.85
  273.1973 C17H25N2O- 1 273.1972 0.3
  285.1609 C17H21N2O2- 1 285.1609 0.06
  301.1918 C18H25N2O2- 1 301.1922 -1.2
  327.17 C19H23N2O3- 1 327.1714 -4.27
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  81.0221 7285.7 55
  96.0095 4702.8 35
  109.0173 5024.1 38
  111.0202 17420.3 132
  116.0507 9030.4 68
  118.0665 23491.9 178
  126.1287 25475.6 193
  156.0819 10065.3 76
  172.077 7127.1 54
  174.0567 11768.1 89
  182.1185 12560.5 95
  197.1299 8945.7 67
  200.0719 131741.1 999
  227.1393 8915.5 67
  230.155 18656.3 141
  257.2025 4516.2 34
  273.1973 20814.2 157
  285.1609 39654.8 300
  301.1918 22083.9 167
  327.17 9124.1 69
//