ACCESSION: MSBNK-BAFG-CSL23111010152
RECORD_TITLE: Aminophenazone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4j-9000000000-24bac5334d2a905e3d55
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42.0465 8.5 110
  43.0558 0.9 11
  44.0617 1.5 19
  55.0506 1.6 20
  56.059 49.9 648
  57.0643 2.1 27
  58.0744 34.5 448
  67.0488 0.8 10
  68.0562 1.2 15
  70.072 14.3 185
  72.0867 8.8 114
  77.0442 14 181
  79.0595 2.4 31
  81.049 0.9 11
  82.0695 1.6 20
  83.0669 5.7 74
  84.085 1.9 24
  91.0605 1.1 14
  95.0643 0.8 10
  96.0719 0.8 10
  97.0805 76.9 999
  98.0875 3.4 44
  104.0544 1.3 16
  106.0688 7.5 97
  111.0939 3.7 48
  117.0602 1.1 14
  118.0659 1 12
  123.0578 1.8 23
  130.067 0.9 11
  132.0819 1 12
//