ACCESSION: MSBNK-BAFG-CSL23111012515
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0a4i-9000000000-09bd12b1001984eedc41
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.0228 0.8 12
  41.0259 1.3 21
  42.0343 3.4 54
  50.0152 1.7 27
  51.0232 7.2 116
  56.0499 61.8 999
  58.0651 0.9 14
  65.0392 2.8 45
  66.0477 1.1 17
  68.0501 0.6 9
  75.0233 1.1 17
  77.039 27.3 441
  83.0602 3.1 50
  89.0384 1.2 19
  90.0461 1 16
  92.0499 0.9 14
  93.0583 2.2 35
  94.0654 2.9 46
  104.0499 0.7 11
  117.0567 1 16
  130.0659 0.9 14
//
