ACCESSION: MSBNK-BAFG-CSL23111012517
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-QTOF; MS2; 20 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$NAME: 4-Aminoantipyrine
CH$COMPOUND_CLASS: Transformation_product
CH$FORMULA: C11H13N3O
CH$EXACT_MASS: 203.1059
CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N
CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
CH$LINK: CAS 83-07-8
CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 4.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131
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: splash10-0zg0-7960000000-87863a6d2e724a27ecd3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.0496 2.2 10
  56.0501 120.4 566
  58.0653 4.6 21
  68.0497 2.2 10
  83.0608 46.8 220
  85.0762 28.7 135
  94.0655 45 211
  104.0496 10.7 50
  111.0554 19.4 91
  118.0649 5.5 25
  128.0496 4.9 23
  130.066 2.8 13
  145.0765 12.1 56
  146.0604 27.8 130
  158.0602 10.5 49
  159.0921 86.4 406
  172.0644 2.3 10
  173.0714 20.9 98
  187.0871 70.9 333
  189.0908 24.3 114
  204.1137 212.2 999
//
