ACCESSION: MSBNK-BAFG-CSL23111012105
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0540-5940000000-b0e1f5619cbb6c69d0ab
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  39.0227 1 10
  41.0381 1.3 14
  42.0334 1.5 16
  43.0539 1.1 11
  44.0491 1 10
  51.0228 1.5 16
  53.038 1.3 14
  55.0542 2.9 31
  56.0496 60.2 652
  58.0648 2.9 31
  65.0384 3.6 39
  67.0416 1.3 14
  68.0488 1.2 13
  70.0653 1.4 15
  77.0388 26 281
  79.0542 4.4 47
  80.0491 3.2 34
  81.0572 2.7 29
  81.0693 1.9 20
  82.0648 13.7 148
  91.0544 4.3 46
  92.0494 12.1 131
  93.0563 3 32
  94.0647 9.8 106
  95.0727 6.5 70
  96.0457 0.9 9
  96.081 12.5 135
  97.0886 1.9 20
  98.0602 2.1 22
  100.1123 2 21
  103.0554 3.3 35
  104.0489 11.6 125
  105.034 1.7 18
  105.066 1.1 11
  106.0656 2.7 29
  108.0809 0.9 9
  110.0955 4.2 45
  112.0777 1.5 16
  112.112 11.7 126
  115.0546 6.3 68
  116.0524 1.8 19
  117.0625 10.5 113
  118.0653 17.1 185
  120.0432 4.6 49
  120.0803 11.9 128
  123.0929 1 10
  124.0759 6.5 70
  128.0524 2.2 23
  128.1057 1.1 11
  129.0669 1.2 13
  130.0652 13.6 147
  131.0722 13 140
  132.0802 6.1 66
  133.0541 2.4 26
  133.0756 3.2 34
  134.0953 2.2 23
  135.0565 1.3 14
  138.0901 2.8 30
  139.086 1.3 14
  142.0643 2.8 30
  143.0736 4.4 47
  144.081 13.5 146
  145.0686 6.3 68
  146.0944 19.6 212
  147.0919 2.7 29
  148.0786 1.7 18
  148.1121 1.6 17
  156.0785 1.6 17
  157.0908 1.5 16
  158.06 1.3 14
  158.0965 2.7 29
  159.0693 1 10
  159.0935 1.9 20
  160.0986 3.8 41
  161.1089 5.2 56
  171.0532 1.3 14
  172.0745 2.3 24
  172.1113 4.1 44
  173.1085 1 10
  174.0813 2.8 30
  185.0718 1.5 16
  186.0808 3 32
  188.0942 2.7 29
  189.1023 67.7 733
  201.1031 37.9 410
  203.1548 2.4 26
  215.1176 1.6 17
  216.127 5.9 63
  229.1321 2.3 24
  231.1495 92.2 999
//