ACCESSION: MSBNK-BAFG-CSL23111010154
RECORD_TITLE: Aminophenazone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-06r2-9400000000-adfa199f459e3c0b73f9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0459 2.5 26
  44.0631 1.3 13
  56.059 49.3 526
  58.0741 63.2 675
  68.0567 1.3 13
  70.072 48.7 520
  72.0874 38.4 410
  77.0439 2.4 25
  82.0705 9.4 100
  83.0641 2.8 29
  84.0476 1.6 17
  84.0854 12.9 137
  87.0968 2.4 25
  96.071 2.5 26
  97.0801 93.5 999
  98.0879 90.2 963
  99.0952 12 128
  104.0534 1.1 11
  106.0683 20.8 222
  111.0946 80.5 860
  113.1101 62.9 672
  118.0677 12 128
  123.0593 2.9 30
  128.0521 1.6 17
  132.0467 5.3 56
  132.081 1.7 18
  133.0783 2.5 26
  146.06 2.9 30
  149.1089 7.1 75
  159.0928 13 138
  175.0895 1.1 11
  177.1027 6.9 73
  185.0728 1.3 13
  187.0847 2.5 26
  188.0923 3.2 34
  216.1161 5.2 55
  217.1207 1.4 14
  232.1476 1.9 20
//