ACCESSION: MSBNK-BAFG-CSL2311094654
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-0ugi-6960000000-c4a28f47d507ca1e840c
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  43.026 3.4 12
  56.0563 69.2 253
  77.0421 20.2 73
  83.0642 272.8 999
  85.0784 12.9 47
  94.067 30 109
  104.0512 257 941
  111.0559 9.1 33
  118.0656 3.8 13
  119.0607 4.7 17
  128.0502 3.3 12
  130.0651 4.1 15
  131.0615 6.1 22
  132.0449 4.4 16
  144.0799 7.4 27
  145.0777 24.7 90
  146.0601 14.2 52
  158.0571 7.8 28
  159.0922 89.2 326
  171.055 8.3 30
  172.0635 21.3 78
  173.0713 27 98
  185.0708 14 51
  185.0998 3.2 11
  186.0787 11.7 42
  187.0871 38.9 142
  189.0896 10 36
  200.0833 5.8 21
  200.1181 5.5 20
  204.1137 108.4 396
  213.0896 24 87
  226.0967 12.4 45
  228.1139 229.6 840
  246.1245 3.4 12
//
