ACCESSION: MSBNK-BAFG-CSL23111012108
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0kyi-9000000000-3b171ac422fe9f08bc5f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  37.0075 0.4 13
  38.0151 0.5 16
  39.0229 4 134
  41.0262 1.2 40
  41.0386 1.4 47
  42.0338 2.4 80
  49.0075 0.8 26
  50.0153 4.6 154
  51.0228 16.8 565
  52.0304 0.4 13
  53.0386 2.6 87
  54.0337 0.6 20
  55.0547 1.1 37
  56.0495 24.5 824
  58.0638 0.5 16
  63.0232 1.9 63
  65.0388 7.2 242
  66.0471 0.7 23
  67.0192 0.5 16
  67.0421 8 269
  74.0153 0.6 20
  75.0231 0.8 26
  77.0389 29.7 999
  78.0323 0.9 30
  78.045 0.6 20
  79.0551 1.2 40
  80.0494 10.4 349
  81.0572 2.6 87
  82.0653 6 201
  89.0388 4.2 141
  90.0462 1.7 57
  91.0543 2.3 77
  92.0479 1.2 40
  93.057 1.5 50
  94.0658 4.7 158
  96.0811 0.7 23
  101.0402 0.5 16
  102.0463 0.9 30
  103.053 1.6 53
  104.0485 1.2 40
  115.0541 4.1 137
  116.0523 0.8 26
  117.0602 1.1 37
  127.0567 0.9 30
  128.0535 1.5 50
  130.0653 2.2 74
  140.0461 0.6 20
  143.0716 0.7 23
//