ACCESSION: MSBNK-BAFG-CSL23111017091
RECORD_TITLE: Amidate; LC-ESI-QTOF; MS2; 110 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$NAME: Amidate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₆N₂O₂
CH$EXACT_MASS: 244.1212
CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
CH$LINK: CAS 33125-97-2
CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 8.832 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 245.1285
MS$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$SPLASH: splash10-0udi-9000000000-d64502ebd2870bdacd14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  38.0029 4.7 11
  39.0228 7.1 17
  40.0185 68.3 165
  49.0073 31.8 77
  50.0154 178 432
  51.0233 411.3 999
  52.0179 4.7 11
  63.0228 4.3 10
  67.0291 29.3 71
  68.013 20.7 50
  74.0153 6.1 14
  75.0222 4.3 10
  77.0386 188.5 457
  79.0537 7.9 19
  95.0232 15.7 38
  103.0534 5.1 12
//