ACCESSION: MSBNK-BAFG-CSL23111012521
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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-9200000000-a536d689348303ed87e7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42.034 3.8 32
  44.0501 1.9 16
  56.0498 115.9 999
  58.0655 4.3 37
  68.0498 2 17
  77.0389 30.7 264
  83.0605 15.6 134
  85.0758 1.3 11
  91.0549 2.1 18
  93.0576 1.8 15
  94.0656 33.9 292
  103.0548 1.8 15
  104.0493 9 77
  115.0544 1.8 15
  117.0576 2.8 24
  118.0656 4.1 35
  128.0495 11 94
  130.0647 4.7 40
  132.0455 1.5 12
  132.0803 7.4 63
  145.0768 2.2 18
  146.0604 2.1 18
  159.0903 3.9 33
  160.088 2.2 18
  188.0832 1.5 12
//
