ACCESSION: EA281512
RECORD_TITLE: Neotame; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 0.85
  85.1012 1 C6H13+ 85.1012 0.74
  88.0393 1 C3H6NO2+ 88.0393 0.51
  91.0543 1 C7H7+ 91.0542 0.59
  103.0543 1 C8H7+ 103.0542 1
  112.1122 1 C7H14N+ 112.1121 0.93
  120.0808 1 C8H10N+ 120.0808 0.62
  121.0648 1 C8H9O+ 121.0648 0.07
  130.065 1 C9H8N+ 130.0651 -1.35
  130.1226 1 C7H16NO+ 130.1226 -0.39
  172.1332 1 C9H18NO2+ 172.1332 0.03
  231.1849 1 C15H23N2+ 231.1856 -3.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 64693.2 326
  70.0288 17402.9 87
  85.1012 50073.1 252
  88.0393 48665.7 245
  91.0543 76025.5 383
  103.0543 11918.8 60
  112.1122 5937.4 29
  120.0808 197915.2 999
  121.0648 13502.9 68
  130.065 3516.7 17
  130.1226 9106.3 45
  172.1332 124631.3 629
  231.1849 3146.1 15
