ACCESSION: MSBNK-BAFG-CSL23111012111
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-057i-9200000000-af0e55b6cbb3773bbced
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  39.0233 2.6 51
  41.0387 1.8 35
  42.0344 2.5 49
  43.0543 0.5 9
  44.0492 0.5 9
  50.0158 1.8 35
  51.0234 8.7 173
  53.0384 2.4 47
  54.0347 0.5 9
  55.0543 1.7 33
  56.05 40 797
  58.0655 0.8 15
  63.0239 0.5 9
  65.0389 9.3 185
  66.0465 0.6 11
  67.0206 0.6 11
  67.0422 6.3 125
  67.0543 1.1 21
  68.0499 1 19
  70.065 0.6 11
  77.0392 50.1 999
  78.0344 0.7 13
  78.0465 1.1 21
  79.055 2.8 55
  80.0499 8.8 175
  81.0571 5.6 111
  82.0657 14.6 291
  89.0392 3 59
  90.0461 1.6 31
  91.0546 5.2 103
  92.0495 4.6 91
  93.0586 2.3 45
  94.0657 9.5 189
  95.0552 0.7 13
  95.0721 1 19
  96.0814 4.7 93
  101.0382 0.5 9
  102.0467 1 19
  103.0546 2.5 49
  104.0505 3.8 75
  106.0676 0.8 15
  108.0419 0.7 13
  115.0553 8.5 169
  116.0482 0.9 17
  116.0623 1.1 21
  117.0573 6.3 125
  118.0657 2.4 47
  120.0828 1 19
  127.0543 0.9 17
  128.0541 3 59
  129.0587 0.8 15
  130.0659 9.4 187
  131.0617 1.8 35
  132.0813 0.7 13
  139.091 0.6 11
  140.0502 1.1 21
  142.067 1.4 27
  143.0729 3.7 73
  144.0814 1.6 31
  145.0778 1.2 23
  156.0813 0.6 11
  157.0766 0.7 13
  159.0916 0.6 11
  171.0564 1 19
  185.071 1.3 25
//