ACCESSION: MSBNK-BAFG-CSL23111010144
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$SPLASH: splash10-052b-9200000000-2fc920acee960504c705
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.0464 4.2 54
  44.0589 0.8 10
  56.0586 35.4 459
  57.0663 1.2 15
  58.0741 37.9 491
  67.0499 0.8 10
  68.0565 1.1 14
  70.0714 25.7 333
  72.0869 17.3 224
  77.0444 6.6 85
  79.0601 1.4 18
  82.0708 3.6 46
  83.0649 3.4 44
  84.0494 0.9 11
  84.0845 4.5 58
  87.0973 0.8 10
  91.0571 1.4 18
  96.0733 1.1 14
  97.0797 77 999
  98.0874 26.8 347
  99.0956 2.5 32
  104.0531 1.8 23
  106.0684 12.6 163
  111.0947 22.3 289
  113.1104 11.9 154
  117.059 0.9 11
  118.0668 4.2 54
  123.0581 2.2 28
  128.0529 1.5 19
  130.066 0.9 11
  132.0456 2.8 36
  132.0808 1.4 18
  133.0784 1 12
  146.0623 0.8 10
  149.1083 1.2 15
  159.0924 2.4 31
  177.1044 1.1 14
  185.0715 1.1 14
  216.1137 0.8 10
//