MassBank Record: AU200602

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4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200602
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2006

CH$NAME: 4-Formylaminoantipyrine CH$NAME: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13N3O2 CH$EXACT_MASS: 231.1007767 CH$SMILES: Cc1c(c(=O)n(n1C)c2ccccc2)/N=C/O CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: CHEBI 83526 CH$LINK: PUBCHEM CID:72666 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 65525 CH$LINK: COMPTOX DTXSID10168241
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.9 min AC$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 232.1075 MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0ik9-0390000000-e880358ba1d98dd9447b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0649 C8H8N+ 1 118.0651 -2.18 128.0483 C9H6N+ 1 128.0495 -9.18 130.0645 C9H8N+ 1 130.0651 -4.9 132.0433 C8H6NO+ 1 132.0444 -7.99 145.0752 C9H9N2+ 1 145.076 -5.42 146.059 C9H8NO+ 1 146.06 -6.99 147.057 C8H7N2O+ 1 147.0553 11.84 158.0589 C10H8NO+ 1 158.06 -7.21 159.0903 C10H11N2+ 1 159.0917 -8.34 160.0936 C9[13]CH11N2+ 1 160.0947 -6.87 169.0763 C11H9N2+ 1 169.076 1.39 171.0531 C10H7N2O+ 1 171.0553 -12.85 171.0898 C11H11N2+ 1 171.0917 -10.78 172.0619 C10H8N2O+ 1 172.0631 -7.35 172.0864 C10H10N3+ 2 172.0869 -3.23 173.0701 C10H9N2O+ 1 173.0709 -4.71 174.0735 C5H10N4O3+ 1 174.0747 -7.08 176.1165 C10H14N3+ 1 176.1182 -10.07 177.1002 C10H13N2O+ 1 177.1022 -11.66 185.0691 C11H9N2O+ 1 185.0709 -9.96 186.1009 C11H12N3+ 1 186.1026 -8.92 187.0855 C11H11N2O+ 1 187.0866 -5.98 188.0886 C6H12N4O3+ 1 188.0904 -9.32 189.0882 C10H11N3O+ 2 189.0897 -7.85 190.0913 C5H12N5O3+ 1 190.0935 -11.15 199.0734 C11H9N3O+ 1 199.074 -2.93 204.1125 C11H14N3O+ 1 204.1131 -3.33 205.1156 C10[13]CH14N3O+ 1 205.116 -1.95 206.1178 C9[13]C2H14N3O+ 1 206.1185 -3.4 214.0967 C12H12N3O+ 1 214.0975 -3.65 215.0998 C11[13]CH12N3O 1 215.1004 -2.79 216.1024 C11H12N4O+ 1 216.1006 8.29 232.1076 C12H14N3O2+ 1 232.1081 -2.07 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 118.0649 940 7 128.0483 856 7 130.0645 1028 8 132.0433 992 8 145.0752 4008 33 146.059 7980 66 147.057 1124 9 158.0589 2488 20 159.0903 21516 178 160.0936 2492 20 169.0763 780 6 171.0531 832 6 171.0898 956 7 172.0619 652 5 172.0864 1292 10 173.0701 6612 54 174.0735 1064 8 176.1165 824 6 177.1002 616 5 185.0691 1504 12 186.1009 1764 14 187.0855 20772 171 188.0886 3160 26 189.0882 6112 50 190.0913 952 7 199.0734 1780 14 204.1125 78012 645 205.1156 8084 67 206.1178 848 7 214.0967 120664 999 215.0998 14756 122 216.1024 1660 13 232.1076 43004 356 //