ACCESSION: MSBNK-BAFG-CSL23111027376
RECORD_TITLE: Neotame; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Neotame
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₀H₃₀N₂O₅
CH$EXACT_MASS: 378.2155
CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC
CH$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)
CH$LINK: CAS 165450-17-9
CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.15 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 379.2228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00dl-9700000000-738b3d491fcc9bb73c2b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.0229 0.5 24
  41.0386 3.2 153
  43.0183 1 48
  43.054 10.5 504
  57.0701 11.9 571
  70.0279 2.8 134
  85.1006 9.3 446
  88.0392 3 144
  91.0539 7.6 365
  93.0699 0.6 28
  103.0533 4.2 201
  112.1118 3.3 158
  120.0809 20.8 999
  121.064 1.8 86
  130.0678 0.9 43
  130.1217 0.5 24
  154.1213 1.7 81
  172.1324 10.5 504
  175.081 0.4 19
  204.1723 0.8 38
  231.1842 0.7 33
  259.1822 0.8 38
//