ACCESSION: MSBNK-Athens_Univ-AU265306
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; CE: Ramp 19.1-28.7 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2653

CH$NAME: Propyphenazone
CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O
CH$EXACT_MASS: 230.1419132
CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
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$LINK: CHEBI 135538
CH$LINK: KEGG D01380
CH$LINK: PUBCHEM CID:3778
CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3646
CH$LINK: COMPTOX DTXSID6023529

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.1-28.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.453 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 231.1495
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-1590000000-ff35694f7fdfd1678782
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0491 C3H6N+ 1 56.0495 -6.84
  58.0649 C3H8N+ 1 58.0651 -4.6
  79.0538 C6H7+ 1 79.0542 -5.77
  81.0695 C6H9+ 1 81.0699 -4.19
  82.0646 C5H8N+ 1 82.0651 -6.09
  92.0493 C6H6N+ 1 92.0495 -1.38
  94.0653 C6H8N+ 1 94.0651 1.71
  95.0732 C6H9N+ 1 95.073 2.75
  96.0808 C6H10N+ 1 96.0808 0.54
  97.0885 C6H11N+ 1 97.0886 -1.2
  98.06 C5H8NO+ 1 98.06 -0.76
  100.1121 C6H14N+ 1 100.1121 0.42
  104.0499 C7H6N+ 1 104.0495 3.72
  110.0972 C7H12N+ 1 110.0964 6.86
  112.0762 C6H10NO+ 1 112.0757 4.68
  112.113 C7H14N+ 1 112.1121 8.17
  118.0652 C8H8N+ 1 118.0651 0.44
  120.0446 C7H6NO+ 1 120.0444 2.06
  120.0809 C8H10N+ 1 120.0808 1.41
  124.0757 C7H10NO+ 1 124.0757 -0.03
  130.0648 C9H8N+ 1 130.0651 -2.84
  131.0726 C9H9N+ 1 131.073 -2.34
  132.0801 C9H10N+ 1 132.0808 -5.24
  133.076 C8H9N2+ 1 133.076 0.08
  138.0911 C8H12NO+ 1 138.0913 -2.03
  144.0804 C10H10N+ 1 144.0808 -2.53
  146.0833 C9H10N2+ 1 146.0838 -3.56
  146.0959 C10H12N+ 1 146.0964 -3.41
  147.0908 C9H11N2+ 1 147.0917 -6.06
  160.0988 C10H12N2+ 1 160.0995 -4.3
  161.1063 C10H13N2+ 1 161.1073 -6.53
  172.0744 C11H10NO+ 1 172.0757 -7.34
  172.1115 C12H14N+ 1 172.1121 -3.43
  188.0935 C11H12N2O+ 1 188.0944 -4.63
  189.1017 C11H13N2O+ 1 189.1022 -2.92
  190.1048 C10[13]CH13N2O+ 1 190.1061 -7.14
  201.1015 C12H13N2O+ 1 201.1022 -3.53
  202.1048 C11[13]CH13N2O+ 1 202.1061 -6.86
  203.1535 C13H19N2+ 1 203.1543 -3.73
  215.1176 C13H15N2O+ 1 215.1179 -1.44
  216.1249 C13H16N2O+ 1 216.1257 -3.59
  229.1326 C14H17N2O+ 1 229.1335 -4.2
  231.1493 C14H19N2O+ 1 231.1492 0.51
  233.1551 C12[13]C2H19N2O+ 1 233.1564 -5.63
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.0491 157900 147
  58.0649 8732 8
  79.0538 7344 6
  81.0695 9984 9
  82.0646 13584 12
  92.0493 14976 14
  94.0653 7620 7
  95.0732 17800 16
  96.0808 19696 18
  97.0885 9788 9
  98.06 9896 9
  100.1121 6116 5
  104.0499 11400 10
  110.0972 20584 19
  112.0762 8944 8
  112.113 61400 57
  118.0652 19380 18
  120.0446 10456 9
  120.0809 28684 26
  124.0757 23680 22
  130.0648 9868 9
  131.0726 20344 19
  132.0801 8128 7
  133.076 5748 5
  138.0911 9396 8
  144.0804 23240 21
  146.0833 11548 10
  146.0959 28948 27
  147.0908 6732 6
  160.0988 7108 6
  161.1063 15460 14
  172.0744 6256 5
  172.1115 9416 8
  188.0935 6960 6
  189.1017 375716 351
  190.1048 36316 33
  201.1015 113104 105
  202.1048 11996 11
  203.1535 11396 10
  215.1176 6524 6
  216.1249 22504 21
  229.1326 5496 5
  231.1493 1067728 999
  233.1551 18612 17
//