ACCESSION: MSBNK-BAFG-CSL23111017085
RECORD_TITLE: Amidate; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-9000000000-7764a623555fc7c368e6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  37.0073 7.9 30
  38.0028 7 26
  38.0143 4.3 16
  39.0226 10.3 39
  40.0184 28.3 107
  49.0073 51.7 197
  50.0153 261.8 999
  51.0231 210.7 804
  52.0175 2.7 10
  61.0068 6.9 26
  62.0148 10.2 38
  63.0226 8.7 33
  74.0148 16.8 64
  75.0223 3.7 14
  77.0381 15.8 60
//
