ACCESSION: MSBNK-BAFG-CSL23111012120
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05rr-9400000000-90d8dc5352c9d79ae33a
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  39.023 1.4 24
  41.0381 2.4 41
  42.0337 2.2 38
  44.0497 0.6 10
  50.0146 1.3 22
  51.0229 5.3 91
  53.0393 2 34
  55.0538 2.7 46
  56.0495 48.7 844
  58.0654 1.2 20
  65.0387 9.7 168
  66.0457 0.7 12
  67.0164 0.6 10
  67.0415 4.6 79
  67.0539 1.1 19
  68.0493 1.3 22
  70.0645 1.2 20
  77.0388 57.6 999
  78.0328 0.7 12
  78.0478 0.9 15
  79.0541 5.4 93
  80.0495 8 138
  81.0572 4.4 76
  82.0651 18.2 315
  85.0873 0.7 12
  89.0388 1.6 27
  90.0474 1.4 24
  91.0539 3.7 64
  92.0491 9.3 161
  93.0567 4.1 71
  94.065 13.8 239
  95.0589 0.7 12
  95.0732 1.9 32
  96.0808 9.6 166
  101.0363 0.6 10
  102.0467 0.6 10
  103.0534 3.8 65
  104.049 6.9 119
  106.0643 1.4 24
  108.045 1.6 27
  108.0814 1 17
  115.0546 10.4 180
  116.0553 2.3 39
  117.0574 9.3 161
  118.0647 8 138
  119.0706 0.6 10
  120.0449 0.6 10
  120.0814 1.5 26
  122.0628 0.7 12
  123.0536 0.7 12
  124.0742 0.8 13
  127.0542 0.9 15
  128.0508 3.3 57
  129.0565 1.4 24
  130.0648 15.2 263
  131.0729 4.3 74
  132.0777 1.5 26
  133.0515 0.8 13
  133.0769 0.9 15
  139.0858 1.3 22
  140.0499 1.7 29
  141.0589 0.7 12
  142.0642 1.6 27
  143.0722 4.3 74
  144.0813 3.6 62
  145.0756 3.4 58
  146.0843 1 17
  146.0971 0.6 10
  156.0809 1.3 22
  157.0744 0.8 13
  157.0874 0.6 10
  158.0903 1.4 24
  159.0906 1.3 22
  171.0557 1.8 31
  185.071 2.9 50
  186.0808 0.7 12
  201.1051 0.8 13
//