ACCESSION: EA281513
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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 0.43
  85.1012 1 C6H13+ 85.1012 0.15
  88.0393 1 C3H6NO2+ 88.0393 0.17
  91.0543 1 C7H7+ 91.0542 0.48
  93.0698 1 C7H9+ 93.0699 -0.72
  103.0542 1 C8H7+ 103.0542 0.03
  120.0808 1 C8H10N+ 120.0808 0.54
  121.0648 1 C8H9O+ 121.0648 0.15
  130.0652 1 C9H8N+ 130.0651 0.26
  130.1227 1 C7H16NO+ 130.1226 0.53
  172.1332 1 C9H18NO2+ 172.1332 0.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0699 38249.5 305
  70.0288 8768.7 70
  85.1012 16177.3 129
  88.0393 17901.7 142
  91.0543 57074.3 455
  93.0698 3389.6 27
  103.0542 29305 234
  120.0808 125105.7 999
  121.0648 9963 79
  130.0652 3942.3 31
  130.1227 2931.8 23
  172.1332 8765.2 69
