ACCESSION: MSBNK-BAFG-CSL23111012110
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$SPLASH: splash10-0pc9-4920000000-2ecdc93991d749c46db1
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  41.0385 2.1 24
  42.0335 2.2 25
  43.0542 2 23
  44.0502 1.4 16
  51.0226 1.2 14
  53.0382 1 11
  55.0544 3.7 43
  56.0496 85.2 999
  58.065 5 58
  65.0387 3.7 43
  67.0541 1 11
  68.0492 2.5 29
  70.0289 0.9 10
  70.0654 1.9 22
  77.0388 27.4 321
  79.0546 7.2 84
  80.0492 2.7 31
  81.057 3.3 38
  81.0695 3.5 41
  82.0651 16.3 191
  91.0552 5.4 63
  92.0499 18.8 220
  93.0577 3.2 37
  93.0686 1.6 18
  94.0652 12.7 148
  95.0731 11.3 132
  96.0446 1.3 15
  96.0807 19.9 233
  97.0881 3.9 45
  98.0606 3.6 42
  100.1122 3.4 39
  103.0544 5.1 59
  104.0499 21.4 250
  105.0337 2.3 26
  105.0696 1.5 17
  106.0651 3.5 41
  108.0445 1.1 12
  108.0809 1.4 16
  110.0964 6.7 78
  112.0769 2.6 30
  112.1122 16.5 193
  115.0545 7.1 83
  116.0496 1.9 22
  117.0648 13.9 162
  118.0654 29.4 344
  119.0733 1 11
  120.0455 3 35
  120.0808 22.1 259
  122.06 1.1 12
  123.0668 0.9 10
  123.0925 2.4 28
  124.0763 14 164
  127.0538 2.1 24
  128.0502 2.7 31
  128.1072 1.1 12
  129.0633 2.8 32
  130.0648 18.3 214
  131.0731 23.3 273
  132.0804 12.3 144
  133.0518 4.7 55
  133.0767 6.5 76
  134.0972 3 35
  135.055 1.4 16
  138.0911 2.2 25
  139.0878 1.7 19
  140.0532 1.2 14
  142.0646 3.2 37
  143.0737 6 70
  144.081 24.7 289
  145.0688 11.5 134
  146.0932 31.7 371
  147.0908 4.5 52
  148.0753 2.2 25
  148.1117 2.2 25
  156.0815 2.9 34
  157.0526 1.7 19
  157.0905 3 35
  158.061 2 23
  158.0968 4.9 57
  159.0678 1.1 12
  159.0918 3.9 45
  160.0998 4.4 51
  161.1079 6.6 77
  171.0522 1.7 19
  172.0758 7.7 90
  172.1108 4.8 56
  173.0713 1.7 19
  173.1098 2 23
  174.0795 5.8 68
  185.0718 2 23
  186.0797 8.1 94
  187.0901 2.5 29
  187.1222 1 11
  188.0951 3 35
  189.1032 73.7 864
  201.1031 65.4 766
  203.1544 1.5 17
  215.1203 2.2 25
  216.1257 2.9 34
  229.1357 1.8 21
  231.1496 49.4 579
//