ACCESSION: MSBNK-BAFG-CSL23111010147
RECORD_TITLE: Aminophenazone; 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$NAME: Aminophenazone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 4.71 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$SPLASH: splash10-03di-4930000000-2998627c68e7209dd6b3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.0581 21.6 77
  58.0736 24.2 86
  70.0721 23.2 82
  72.0871 29.4 104
  82.0709 6.1 21
  84.0855 10.9 38
  87.0965 5.7 20
  97.08 35.1 125
  98.0876 106.2 378
  99.0955 30.6 109
  106.0679 11 39
  111.0947 160.8 573
  113.11 280.1 999
  118.0677 12 42
  139.0884 15.9 56
  146.0625 4.2 14
  149.1083 12.5 44
  159.0931 26.5 94
  175.0865 7.8 27
  177.1033 23.2 82
  187.0871 28.7 102
  188.0947 13 46
  216.1147 3.2 11
  217.1216 11.6 41
  232.144 211.1 752
//