ACCESSION: MSBNK-BAFG-CSL23111012114
RECORD_TITLE: Propyphenazone; 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$NAME: Propyphenazone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₈N₂O
CH$EXACT_MASS: 230.1419
CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
CH$LINK: CAS 479-92-5
CH$LINK: INCHIKEY PXWLVJLKJGVOKE-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 9.545 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$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$SPLASH: splash10-001r-1790000000-af771b69444af6796fc4
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  56.0497 50.6 123
  77.0386 7.2 17
  82.0653 5.2 12
  92.0494 7.7 18
  95.0728 6.9 16
  96.0805 9.7 23
  104.0494 8.5 20
  110.0971 8.3 20
  112.1121 27.2 66
  117.0631 4.4 10
  118.0659 14.2 34
  120.081 18.8 45
  124.0758 11.4 27
  130.065 7.2 17
  131.0731 15 36
  132.0806 6.8 16
  133.0762 4.7 11
  138.0914 6.8 16
  144.0809 22 53
  145.0672 5.4 13
  146.0943 36.5 88
  147.0913 4.4 10
  160.0992 9.7 23
  161.1074 12.1 29
  172.0759 4.2 10
  172.1118 10.7 26
  174.0807 5.1 12
  188.0946 6.4 15
  189.1032 222 541
  201.1031 83.6 203
  203.1555 7.3 17
  215.117 6.8 16
  216.1252 19.1 46
  229.1325 5.4 13
  231.1501 409.9 999
//