ACCESSION: MSBNK-BAFG-CSL23111012107
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-1029-9000000000-1d8714ab5a59919315c2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  37.0072 0.9 45
  38.0158 0.8 40
  39.0227 3.5 176
  41.026 1.7 85
  41.0386 1.3 65
  42.034 2.4 121
  49.0075 0.5 25
  50.0155 4.3 216
  51.0232 19.8 999
  52.0188 0.7 35
  53.0387 2.6 131
  54.0338 0.6 30
  55.0546 0.8 40
  56.0497 18.6 938
  63.0236 1 50
  65.0387 6.3 317
  66.046 0.7 35
  67.0167 0.5 25
  67.0419 6.1 307
  67.0536 0.7 35
  75.0236 0.8 40
  77.0387 17.8 898
  78.0331 0.6 30
  78.0456 0.7 35
  79.0397 0.5 25
  79.0551 0.6 30
  80.0496 8.3 418
  81.0581 1.4 70
  82.0651 3.4 171
  89.0383 3.6 181
  90.047 0.6 30
  91.0538 1.4 70
  92.0504 0.7 35
  93.0575 0.4 20
  94.0662 2.2 111
  96.0812 0.6 30
  102.0476 0.6 30
  103.0553 0.9 45
  104.0509 0.8 40
  115.0539 2.6 131
  117.0575 0.6 30
  127.0545 0.4 20
  128.0471 0.6 30
  130.0671 1.2 60
//