ACCESSION: MSBNK-BAFG-CSL2311094640
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0f89-9620000000-33883a9cb17074f82a05
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.0264 4.5 23
  56.0565 61.2 324
  77.0428 48.5 256
  81.0478 2.8 14
  83.0642 188.7 999
  85.0785 4.7 24
  92.052 2 10
  94.0669 18.7 99
  104.051 102.9 544
  111.0552 2.3 12
  118.0659 3.5 18
  119.0615 3.8 20
  128.051 4.8 25
  130.0656 4.1 21
  131.0605 6.9 36
  132.0442 2.5 13
  132.0807 3.9 20
  143.0602 2.7 14
  144.0778 7.4 39
  145.0777 10.6 56
  146.0601 4.1 21
  158.0573 2.5 13
  159.0565 2.5 13
  159.092 29.5 156
  171.0557 6.2 32
  172.063 8.7 46
  173.0717 6.9 36
  185.0714 5.7 30
  186.0783 4.1 21
  187.0865 11 58
  189.0905 4.1 21
  204.114 26.1 138
  213.0896 6.2 32
  226.0987 3.9 20
  228.1141 44.5 235
  246.1223 2.5 13
//
