ACCESSION: MSBNK-BAFG-CSL23111016468
RECORD_TITLE: Noramidopyrine; LC-ESI-QTOF; MS2; 120 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$NAME: Noramidopyrine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₅N₃O
CH$EXACT_MASS: 217.1215
CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC
CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3
CH$LINK: CAS 519-98-2
CH$LINK: INCHIKEY JILCEWWZTBBOFS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 4.819 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 218.1288
MS$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$SPLASH: splash10-0zfu-9000000000-5181ddeb357e74f3ffe0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  37.0072 1.4 111
  38.015 1.2 95
  39.0231 2.9 231
  40.0183 1.2 95
  41.0259 6.9 551
  42.0337 9.8 783
  44.0494 0.5 39
  49.0078 3.1 247
  50.015 12.5 999
  51.023 11.1 887
  52.0183 0.7 55
  53.0138 0.8 63
  54.0334 0.9 71
  56.0495 11.8 943
  62.0158 0.6 47
  63.0231 1 79
  65.0388 0.5 39
  74.0157 1.4 111
  77.0377 1.1 87
  83.0612 0.6 47
  89.0386 0.4 31
//