ACCESSION: MSBNK-BAFG-CSL2311094644
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: 4-Acetamidoantipyrine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C13H15N3O2
CH$EXACT_MASS: 245.1164
CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
CH$LINK: CAS 83-15-8
CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 5.586 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237
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: splash10-057i-9000000000-0ee12ff5cfe3cc20f6a5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42.0427 7.8 104
  43.0272 9.7 130
  53.0194 1.2 16
  54.0395 1.7 22
  56.0559 54.3 730
  58.0704 0.8 10
  65.0429 1.8 24
  75.0268 0.9 12
  77.0421 74.3 999
  77.0769 0.8 10
  81.0467 6.5 87
  83.0631 69.1 929
  89.04 2.1 28
  90.0465 0.9 12
  91.0562 1.7 22
  92.0515 1 13
  93.058 1.9 25
  94.065 3.1 41
  101.0393 0.9 12
  103.0543 0.9 12
  104.05 4.2 56
  115.0532 1 13
  116.0501 1.1 14
  117.0568 1.4 18
  119.0583 0.8 10
  128.0482 0.8 10
  143.0627 1.7 22
  144.0801 0.8 10
//
