ACCESSION: EA281511
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 7986751
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0699 1 C4H9+ 57.0699 0.06
  70.0288 1 C3H4NO+ 70.0287 0.71
  85.1012 1 C6H13+ 85.1012 0.27
  88.0393 1 C3H6NO2+ 88.0393 0.4
  91.0542 1 C7H7+ 91.0542 0.15
  103.0542 1 C8H7+ 103.0542 0.03
  112.1122 1 C7H14N+ 112.1121 0.75
  120.0808 1 C8H10N+ 120.0808 0.45
  121.0648 1 C8H9O+ 121.0648 -0.34
  128.1432 1 C8H18N+ 128.1434 -1.06
  130.0649 1 C9H8N+ 130.0651 -1.81
  130.1227 1 C7H16NO+ 130.1226 0.84
  131.0488 1 C9H7O+ 131.0491 -2.45
  154.1225 1 C9H16NO+ 154.1226 -0.65
  172.1334 1 C9H18NO2+ 172.1332 1.02
  175.087 1 C10H11N2O+ 175.0866 2.12
  180.1013 1 C10H14NO2+ 180.1019 -3.25
  231.1855 1 C15H23N2+ 231.1856 -0.24
  259.1806 1 C16H23N2O+ 259.1805 0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0699 62812.2 88
  70.0288 25501.4 36
  85.1012 104604.2 147
  88.0393 60428.7 85
  91.0542 84375.5 119
  103.0542 9850.6 13
  112.1122 18443.8 26
  120.0808 232738.3 328
  121.0648 14897.7 21
  128.1432 7662.9 10
  130.0649 3426.6 4
  130.1227 8917.2 12
  131.0488 3327.1 4
  154.1225 20733.7 29
  172.1334 707444 999
  175.087 4977.2 7
  180.1013 5548.8 7
  231.1855 36858.2 52
  259.1806 60610.1 85
