ACCESSION: MSBNK-BAFG-CSL23111017092
RECORD_TITLE: Amidate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-9000000000-1622e5fe2a67d24b26bd
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  37.0073 7 26
  38.0028 6.3 23
  38.0142 3.2 12
  39.023 9 33
  40.0185 33.7 126
  49.0073 45.6 171
  50.0153 246.2 926
  51.0232 265.4 999
  52.0182 2.8 10
  61.0068 5.5 20
  62.0148 8.4 31
  63.0224 9 33
  67.0288 2.9 10
  68.0128 2.8 10
  74.0147 13.4 50
  75.0228 4 15
  77.0382 30.3 114
//