ACCESSION: MSBNK-Athens_Univ-AU227202
RECORD_TITLE: 4-Isopropylantipyrine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2272

CH$NAME: 4-Isopropylantipyrine
CH$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$SMILES: Cc1c(c(=O)n(n1C)c2ccccc2)C(C)C
CH$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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.461 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 2.10.0

PK$SPLASH: splash10-001i-0290000000-b5aacfb891d68e5d3751
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0902 C8H12NO+ 1 138.0913 -8.05
  144.0799 C10H10N+ 1 144.0808 -6.23
  146.0954 C10H12N+ 1 146.0964 -6.92
  161.1062 C10H13N2+ 1 161.1073 -7.14
  189.1016 C11H13N2O+ 1 189.1022 -3.15
  190.1049 C10[13]CH13N2O+ 1 190.1061 -6.8
  201.1017 C12H13N2O+ 1 201.1022 -2.82
  203.1533 C13H19N2+ 1 203.1543 -4.73
  216.125 C13H16N2O+ 1 216.1257 -3.23
  231.1504 C14H19N2O+ 1 231.1492 5.4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  138.0902 14368 5
  144.0799 14708 5
  146.0954 24864 9
  161.1062 14892 5
  189.1016 739332 293
  190.1049 59612 23
  201.1017 90680 36
  203.1533 23212 9
  216.125 45908 18
  231.1504 2514444 999
//