ACCESSION: MSBNK-BAFG-CSL2311094651
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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-9000000000-2ccb62514ab2629567db
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.0431 6.8 139
  43.0269 11.1 228
  43.0511 1.1 22
  53.0187 1.6 32
  54.0397 1.2 24
  56.0562 41.3 848
  65.0434 2 41
  66.0517 0.8 16
  74.0188 0.5 10
  75.0264 0.9 18
  76.0385 0.6 12
  77.0425 48.6 999
  81.0472 5.4 111
  83.0634 38.3 787
  89.0399 1.3 26
  90.0482 0.9 18
  91.0578 1.1 22
  92.0515 0.9 18
  93.058 1.1 22
  94.0665 1.3 26
  102.0381 0.8 16
  104.0497 1.2 24
  115.0544 1 20
  143.0621 0.6 12
//
