ACCESSION: MSBNK-Eawag-EA281501
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-014i-0409000000-9304c50709541156ae95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0807 C8H10N+ 1 120.0808 -0.38
  121.0647 C8H9O+ 1 121.0648 -1.08
  128.1434 C8H18N+ 1 128.1434 0.19
  131.0486 C9H7O+ 1 131.0491 -3.98
  154.1226 C9H16NO+ 1 154.1226 -0.2
  172.1334 C9H18NO2+ 1 172.1332 1.19
  180.102 C10H14NO2+ 1 180.1019 0.42
  218.0807 C12H12NO3+ 1 218.0812 -2.34
  245.0833 C17H11NO+ 1 245.0835 -0.72
  259.18 C16H23N2O+ 1 259.1805 -1.89
  260.0915 C14H14NO4+ 1 260.0917 -0.82
  278.1028 C14H16NO5+ 1 278.1023 1.73
  301.1905 C18H25N2O2+ 1 301.1911 -1.91
  319.202 C18H27N2O3+ 1 319.2016 1.29
  333.2175 C19H29N2O3+ 1 333.2173 0.66
  347.1959 C19H27N2O4+ 1 347.1965 -1.88
  361.2122 C20H29N2O4+ 1 361.2122 0.1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.0807 181324.6 37
  121.0647 14212.2 2
  128.1434 176018.5 36
  131.0486 10181 2
  154.1226 35172.1 7
  172.1334 2012965.2 414
  180.102 679559.2 139
  218.0807 10146.2 2
  245.0833 10875.8 2
  259.18 67743.8 13
  260.0915 46357.3 9
  278.1028 28340.7 5
  301.1905 34475.7 7
  319.202 4851232.5 999
  333.2175 46692.6 9
  347.1959 47596.3 9
  361.2122 1056697.2 217
//