ACCESSION: MSBNK-Athens_Univ-AU227206
RECORD_TITLE: 4-Isopropylantipyrine; LC-ESI-QTOF; MS2; CE: Ramp 19.1-28.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.1-28.7 eV
AC$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$FOCUSED_ION: BASE_PEAK 231.1491
MS$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$SPLASH: splash10-001r-0890000000-2a15e53d680b67bc61d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0533 C9H7+ 1 115.0542 -8.11
  118.0642 C8H8N+ 1 118.0651 -8.18
  120.0433 C7H6NO+ 1 120.0444 -8.87
  120.0797 C8H10N+ 1 120.0808 -8.56
  124.0747 C7H10NO+ 1 124.0757 -8.01
  130.0638 C9H8N+ 1 130.0651 -9.84
  131.0715 C9H9N+ 1 131.073 -11.14
  132.0789 C9H10N+ 1 132.0808 -14.24
  133.0511 C8H7NO+ 1 133.0522 -8.37
  133.075 C8H9N2+ 1 133.076 -7.9
  134.0946 C9H12N+ 1 134.0964 -13.3
  138.0903 C8H12NO+ 1 138.0913 -7.53
  142.0636 C10H8N+ 1 142.0651 -10.64
  144.0796 C10H10N+ 1 144.0808 -8.43
  145.0631 C10H9O+ 1 145.0648 -11.69
  146.0825 C9H10N2+ 1 146.0838 -9.19
  146.0949 C10H12N+ 1 146.0964 -10.6
  147.0905 C9H11N2+ 1 147.0917 -8.21
  148.074 C9H10NO+ 1 148.0757 -11.17
  148.1106 C10H14N+ 1 148.1121 -9.85
  157.0871 C11H11N+ 1 157.0886 -9.85
  158.0948 C11H12N+ 1 158.0964 -10.53
  159.0904 C10H11N2+ 1 159.0917 -7.84
  160.0738 C10H10NO+ 1 160.0757 -11.96
  160.0977 C10H12N2+ 1 160.0995 -11.36
  161.1057 C10H13N2+ 1 161.1073 -9.91
  172.0742 C11H10NO+ 1 172.0757 -8.38
  172.1103 C12H14N+ 1 172.1121 -10.29
  174.0774 C10H10N2O+ 1 174.0788 -7.82
  186.0769 C11H10N2O+ 1 186.0788 -10.15
  187.085 C11H11N2O+ 1 187.0866 -8.67
  188.093 C11H12N2O+ 1 188.0944 -7.76
  189.1011 C11H13N2O+ 1 189.1022 -6.03
  190.1042 C10[13]CH13N2O+ 1 190.1061 -9.99
  201.1013 C12H13N2O+ 1 201.1022 -4.75
  202.1042 C11[13]CH13N2O+ 1 202.1061 -9.85
  203.1532 C13H19N2+ 1 203.1543 -5.15
  215.117 C13H15N2O+ 1 215.1179 -3.95
  216.1246 C13H16N2O+ 1 216.1257 -5.31
  229.1328 C14H17N2O+ 1 229.1335 -3.33
  231.1485 C14H19N2O+ 1 231.1492 -2.94
  232.1516 C13[13]CH19N2O+ 1 232.1531 -6.57
  233.1541 C12[13]C2H19N2O+ 1 233.1564 -10.27
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  115.0533 6256 5
  118.0642 30704 24
  120.0433 9416 7
  120.0797 40940 33
  124.0747 32212 26
  130.0638 34280 27
  131.0715 58460 47
  132.0789 20916 16
  133.0511 7188 5
  133.075 16172 13
  134.0946 10500 8
  138.0903 15092 12
  142.0636 8416 6
  144.0796 77104 62
  145.0631 13652 11
  146.0825 41268 33
  146.0949 94052 76
  147.0905 16608 13
  148.074 10220 8
  148.1106 11500 9
  157.0871 8868 7
  158.0948 8256 6
  159.0904 7700 6
  160.0738 7820 6
  160.0977 21876 17
  161.1057 38780 31
  172.0742 16296 13
  172.1103 20676 16
  174.0774 18188 14
  186.0769 7204 5
  187.085 8684 7
  188.093 15196 12
  189.1011 927044 749
  190.1042 79968 64
  201.1013 331392 268
  202.1042 35520 28
  203.1532 15488 12
  215.117 13720 11
  216.1246 27756 22
  229.1328 11880 9
  231.1485 1234832 999
  232.1516 136956 110
  233.1541 11584 9
//