ACCESSION: MSBNK-BAFG-CSL23111017094
RECORD_TITLE: Amidate; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-9000000000-ce8f1ddd1a54508420bc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  37.0073 4.2 13
  38.0028 5.6 17
  39.0227 8 25
  40.0185 40.8 127
  49.0073 42.4 132
  50.0153 231 723
  51.0232 319 999
  52.0182 3.4 10
  61.0065 3.4 10
  62.0145 5.4 16
  63.0226 6.2 19
  67.0287 6.9 21
  68.0125 5.1 15
  74.0147 10.6 33
  75.0225 4.1 12
  77.0383 57 178
//