MassBank Record: AU200106

Home Search Record Index Data Privacy Imprint


4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: Ramp 19.7-29.5 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU200106
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: Ramp 19.7-29.5 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.7-29.5 eV AC$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 4.065 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$FOCUSED_ION: BASE_PEAK 246.1244 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0ugi-9680000000-a6dc9c4dec1377854a82 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0492 C3H6N+ 1 56.0495 -5.56 57.0524 C2[13]CH6N+ 1 57.0534 -16.4 58.0648 C3H8N+ 1 58.0651 -5.6 77.0382 C6H5+ 1 77.0386 -4.57 83.0605 C4H7N2+ 1 83.0604 1.72 84.0637 C3[13]CH7N2+ 1 84.0643 -6.41 85.0759 C4H9N2+ 1 85.076 -1.34 94.0657 C6H8N+ 1 94.0651 5.94 95.0495 C6H7O+ 2 95.0491 3.6 95.0705 C5[13]CH8N+ 1 95.069 15.72 96.081 C6H10N+ 1 96.0808 2.1 104.0506 C7H6N+ 1 104.0495 11.02 105.0533 C6[13]CH6N+ 1 105.0534 -0.37 111.0568 C5H7N2O+ 1 111.0553 13.94 132.0437 C8H6NO+ 1 132.0444 -5.32 144.0803 C10H10N+ 2 144.0808 -3.19 145.0753 C9H9N2+ 1 145.076 -4.67 146.0596 C9H8NO+ 1 146.06 -3.08 159.0543 C9H7N2O+ 1 159.0553 -5.93 159.091 C10H11N2+ 1 159.0917 -4.3 160.0936 C9[13]CH11N2+ 1 160.0956 -12.5 171.0541 C10H7N2O+ 1 171.0553 -6.69 171.0907 C11H11N2+ 1 171.0917 -5.56 172.0619 C10H8N2O+ 1 172.0631 -6.77 173.0697 C10H9N2O+ 1 173.0709 -7.24 185.0697 C11H9N2O+ 1 185.0709 -6.54 186.0772 C11H10N2O+ 1 186.0788 -8.48 187.0859 C11H11N2O+ 1 187.0866 -3.67 188.0892 C10[13]CH11N2O+ 1 188.0905 -6.8 189.0891 C10H11N3O+ 2 189.0897 -2.89 204.1129 C11H14N3O+ 2 204.1131 -0.93 205.1156 C10[13]CH14N3O+ 1 205.117 -6.89 213.0893 C12H11N3O+ 1 213.0897 -1.84 226.0968 C13H12N3O+ 1 226.0975 -3.25 228.1133 C13H14N3O+ 1 228.1131 0.54 229.1161 C12[13]CH14N3O+ 1 229.117 -3.93 230.1188 C11[13]C2H14N3O+ 1 230.1204 -7.08 246.1238 C13H16N3O2+ 1 246.1237 0.46 247.1265 C12[13]CH16N3O2+ 1 247.1276 -4.28 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 56.0492 185940 230 57.0524 4964 6 58.0648 5840 7 77.0382 8516 10 83.0605 804384 999 84.0637 33364 41 85.0759 41196 51 94.0657 60972 75 95.0495 12200 15 95.0705 4388 5 96.081 7064 8 104.0506 506260 628 105.0533 27572 34 111.0568 8760 10 132.0437 4212 5 144.0803 4352 5 145.0753 14924 18 146.0596 16908 20 159.0543 7328 9 159.091 82348 102 160.0936 7812 9 171.0541 7292 9 171.0907 4172 5 172.0619 14884 18 173.0697 26968 33 185.0697 8200 10 186.0772 9048 11 187.0859 53288 66 188.0892 5812 7 189.0891 11240 13 204.1129 351160 436 205.1156 46836 58 213.0893 19436 24 226.0968 9132 11 228.1133 563432 699 229.1161 85284 105 230.1188 6056 7 246.1238 66896 83 247.1265 7920 9 //