ACCESSION: MSBNK-Eawag-EA281509
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 379.2243
MS$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$SPLASH: splash10-00di-0904000000-308c99c3a305d3f39da8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.99
  85.1012 C6H13+ 1 85.1012 -0.08
  102.1278 C6H16N+ 1 102.1277 1.12
  120.0808 C8H10N+ 1 120.0808 0.62
  121.0649 C8H9O+ 1 121.0648 0.98
  128.1435 C8H18N+ 1 128.1434 0.73
  154.1226 C9H16NO+ 1 154.1226 -0.2
  163.0759 C10H11O2+ 1 163.0754 3.09
  172.1334 C9H18NO2+ 1 172.1332 1.19
  180.102 C10H14NO2+ 1 180.1019 0.42
  200.0707 C12H10NO2+ 1 200.0706 0.57
  259.1806 C16H23N2O+ 1 259.1805 0.31
  260.0919 C14H14NO4+ 1 260.0917 0.48
  273.1961 C17H25N2O+ 1 273.1961 -0.04
  278.1018 C14H16NO5+ 1 278.1023 -1.65
  301.1897 C18H25N2O2+ 2 301.1911 -4.56
  319.2018 C18H27N2O3+ 1 319.2016 0.44
  333.2175 C19H29N2O3+ 1 333.2173 0.69
  361.2122 C20H29N2O4+ 1 361.2122 -0.07
  379.2229 C20H31N2O5+ 1 379.2227 0.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0698 3596.4 2
  85.1012 4707.1 2
  102.1278 7149.4 4
  120.0808 91182 55
  121.0649 3312.1 2
  128.1435 56043.3 33
  154.1226 11416.3 6
  163.0759 4798.5 2
  172.1334 1652849 999
  180.102 215959.3 130
  200.0707 4421.8 2
  259.1806 67750.4 40
  260.0919 7816.6 4
  273.1961 4936.2 2
  278.1018 2968.5 1
  301.1897 6035 3
  319.2018 500741.2 302
  333.2175 6656.4 4
  361.2122 14787.4 8
  379.2229 467962 282
//