ACCESSION: MSBNK-BAFG-CSL23111012109
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-05rr-9100000000-9bbf8e4f330af2c463d0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  37.0072 0.6 14
  38.0146 0.6 14
  39.023 3.8 90
  41.0254 0.8 19
  41.0382 1.9 45
  42.0337 2.6 61
  44.0498 0.5 11
  49.0063 0.6 14
  50.0153 3.7 88
  51.0228 17.9 425
  53.0385 3.1 73
  54.0333 0.9 21
  55.0542 1.7 40
  56.0494 36.7 872
  58.065 0.5 11
  63.0224 0.8 19
  65.0382 8.7 206
  66.0458 1.2 28
  67.0176 0.5 11
  67.0415 8.2 195
  68.0489 1 23
  70.0656 0.6 14
  74.0138 0.5 11
  75.0227 0.6 14
  77.0384 42 999
  78.0328 1.1 26
  78.0465 0.9 21
  79.0532 2.8 66
  80.0493 10.2 242
  81.0569 3.3 78
  82.065 8.6 204
  89.0375 4.4 104
  90.0466 1.6 38
  91.0541 3.9 92
  92.0497 2.3 54
  93.0568 1.9 45
  94.065 7.3 173
  95.0722 0.5 11
  96.0816 2.1 49
  101.0394 0.5 11
  102.048 1.3 30
  103.0546 2.1 49
  104.0487 1.9 45
  115.0537 6.2 147
  116.0507 1.1 26
  116.0607 0.5 11
  117.0567 3.8 90
  118.0641 1 23
  127.0549 1 23
  128.0503 1.9 45
  128.0646 0.8 19
  129.057 0.9 21
  130.0659 5.4 128
  131.0588 0.5 11
  140.0484 1.3 30
  141.0423 0.4 9
  142.0638 0.5 11
  143.0733 1.1 26
  145.0758 0.6 14
  156.0774 0.4 9
  157.0753 0.8 19
  185.0669 0.7 16
//