ACCESSION: MSBNK-BAFG-CSL23111012115
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a7i-9700000000-ad51b83e8f25f4a1dc36
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  39.0228 1.5 21
  41.0388 1.5 21
  42.034 2.2 31
  43.0545 1.3 18
  44.0497 0.9 12
  51.023 2.6 36
  53.0392 1.4 19
  55.0539 3.1 43
  56.0497 70.6 999
  58.0646 3.2 45
  65.0387 6.5 91
  67.0422 3.2 45
  67.0538 1.7 24
  68.0489 1.7 24
  70.0285 0.8 11
  70.0648 1.8 25
  77.0388 52 735
  78.0459 0.8 11
  79.0542 5.1 72
  80.049 5.4 76
  81.0568 4.3 60
  81.0689 1 14
  82.0651 21.4 302
  85.09 0.7 9
  90.0465 0.8 11
  91.055 5.6 79
  92.0498 17.1 241
  93.0591 3.6 50
  94.0651 15.8 223
  95.0623 1.1 15
  95.0733 5.6 79
  96.0813 14.3 202
  97.0897 1.6 22
  98.06 1.7 24
  100.1134 1 14
  103.054 3.3 46
  104.0497 14.2 200
  105.0328 1.3 18
  105.0646 2.1 29
  106.0647 3 42
  108.0448 2 28
  108.0817 0.9 12
  110.0969 1.5 21
  112.0742 0.7 9
  112.1128 2.4 33
  115.0543 10.7 151
  116.05 1.4 19
  116.0614 0.8 11
  117.0617 13.2 186
  118.065 20.2 285
  119.0715 1.2 16
  120.0451 2.6 36
  120.0811 7.5 106
  122.0597 0.9 12
  123.0933 1.4 19
  124.0758 4.1 58
  127.0537 1.2 16
  128.054 4.6 65
  129.0607 3.8 53
  130.0652 20.1 284
  131.0733 11.4 161
  132.0797 6.4 90
  133.0529 2.2 31
  133.0757 2.6 36
  134.0953 0.9 12
  139.0863 2 28
  140.0515 1.3 18
  142.0633 2.2 31
  143.0726 8 113
  144.0809 9.4 133
  145.0764 5.8 82
  146.0891 8.2 116
  147.0924 1.3 18
  156.08 3.4 48
  157.0846 1.4 19
  158.0615 0.7 9
  158.0957 4.1 58
  159.089 3 42
  160.0997 0.9 12
  171.0546 2.8 39
  172.0769 1.3 18
  173.0715 1.7 24
  174.0795 1.9 26
  185.0716 3.5 49
  186.0792 4.4 62
  187.0878 1.2 16
  189.1027 5.2 73
  201.1022 11 155
  231.146 1.1 15
//