ACCESSION: MSBNK-BAFG-CSL23111010140
RECORD_TITLE: Aminophenazone; 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$NAME: Aminophenazone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.1372
CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: CAS 58-15-1
CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-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 4.71 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 232.1444
MS$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$SPLASH: splash10-052b-9100000000-41bcc902cda85b452d12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  42.0451 5 36
  44.0626 2 14
  56.059 54.8 404
  57.0663 1.6 11
  58.0742 61.1 450
  70.0722 40.8 300
  72.0875 29.7 218
  77.0453 6.8 50
  79.059 1.9 14
  82.0702 6.1 44
  83.0656 4.3 31
  84.0502 1.5 11
  84.0726 1.5 11
  84.085 6.4 47
  96.0733 2.3 16
  97.0802 135.5 999
  98.0877 35.3 260
  99.0948 2.6 19
  104.0525 1.7 12
  106.0688 18.7 137
  111.095 28.9 213
  113.1097 9 66
  118.0679 7.7 56
  123.0589 3.2 23
  128.0523 2.3 16
  132.0472 3.5 25
  132.0806 2.4 17
  133.0765 1.7 12
  149.1089 2.5 18
  159.0929 3.5 25
  185.0712 1.4 10
  216.1148 2.4 17
//