MassBank Record: AU200102



 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU200102
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.02
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 2001

CH$NAME: 4-Acetamidoantipyrin CH$NAME: 4-Acetamidoantipyrine CH$NAME: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H15N3O2 CH$EXACT_MASS: 245.1164267 CH$SMILES: CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: CHEBI 83513 CH$LINK: PUBCHEM CID:65743 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 59166 CH$LINK: COMPTOX DTXSID40232106
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$FOCUSED_ION: BASE_PEAK 246.1234 MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237 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$SPLASH: splash10-0fb9-0090000000-725418e189be61f1efc5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 145.0753 C9H9N2+ 1 145.076 -4.82 159.0905 C10H11N2+ 1 159.0917 -7.63 160.094 C9[13]CH11N2+ 1 160.0947 -4.37 172.0617 C10H8N2O+ 1 172.0631 -8.24 186.0777 C11H10N2O+ 1 186.0788 -5.53 187.0857 C11H11N2O+ 1 187.0866 -4.51 188.0883 C10[13]CH11N2O+ 1 188.0896 -6.91 189.0887 C10H11N3O+ 2 189.0897 -4.93 204.1124 C11H14N3O+ 2 204.1131 -3.41 205.1153 C10[13]CH14N3O+ 1 205.116 -3.41 228.1127 C13H14N3O+ 1 228.1131 -2.01 229.1155 C12[13]CH14N3O+ 1 229.117 -6.64 230.1193 C12H14N4O+ 2 230.1162 13.25 246.123 C13H16N3O2+ 1 246.1237 -2.96 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 145.0753 9616 10 159.0905 62432 67 160.094 6668 7 172.0617 8060 8 186.0777 6020 6 187.0857 49960 53 188.0883 6916 7 189.0887 6836 7 204.1124 596348 642 205.1153 48676 52 228.1127 926708 999 229.1155 100896 108 230.1193 7116 7 246.123 63680 68 //

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