MassBank Record: AU200103

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4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200103
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 30 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 246.1235 MS$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$SPLASH: splash10-0pdi-0940000000-ce03f1f3c37669d4a3fb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0541 C9H7+ 1 115.0542 -1.48 117.0569 C8H7N+ 1 117.0573 -3.26 118.0646 C8H8N+ 1 118.0651 -4.6 119.0595 C7H7N2+ 1 119.0604 -6.99 120.0435 C7H6NO+ 1 120.0444 -7.79 122.0598 C7H8NO+ 1 122.06 -1.68 128.0489 C9H6N+ 1 128.0495 -4.84 130.0638 C9H8N+ 1 130.0651 -10.38 131.059 C8H7N2+ 1 131.0604 -10.12 131.0712 C9H9N+ 2 131.073 -13.34 132.0435 C8H6NO+ 1 132.0444 -6.54 132.0652 C5H10NO3+ 2 132.0655 -2.14 132.0797 C9H10N+ 1 132.0808 -8.09 133.0751 C8H9N2+ 1 133.076 -6.77 134.0577 C8H8NO+ 1 134.06 -17.36 135.0543 C7H7N2O+ 1 135.0553 -7.58 135.0909 C8H11N2+ 1 135.0917 -5.8 140.0493 C10H6N+ 1 140.0495 -1.06 142.0644 C10H8N+ 1 142.0651 -5.16 143.0593 C9H7N2+ 1 143.0604 -7.31 144.0676 C9H8N2+ 1 144.0682 -4.38 144.0793 C10H10N+ 2 144.0808 -10.45 145.0386 C8H5N2O+ 1 145.0396 -7.26 145.075 C9H9N2+ 1 145.076 -6.85 145.0864 C5H11N3O2+ 2 145.0846 12.54 146.0796 C4H10N4O2+ 2 146.0798 -1.79 147.056 C8H7N2O+ 1 147.0553 4.69 147.0905 C9H11N2+ 1 147.0917 -7.86 148.061 C8H8N2O+ 1 148.0631 -14.23 155.0598 C10H7N2+ 1 155.0604 -3.8 156.0669 C10H8N2+ 1 156.0682 -8.26 157.074 C10H9N2+ 1 157.076 -12.84 158.0461 C9H6N2O+ 1 158.0475 -8.38 158.0582 C10H8NO+ 1 158.06 -11.83 158.0832 C10H10N2+ 1 158.0838 -4.28 159.0537 C9H7N2O+ 1 159.0553 -10.27 159.0906 C10H11N2+ 1 159.0917 -6.46 160.0561 C4H8N4O3+ 1 160.0591 -18.66 160.0936 C5H12N4O2+ 1 160.0955 -11.76 161.0691 C9H9N2O+ 1 161.0709 -11.34 161.0954 C11H13O+ 2 161.0961 -4.03 163.0855 C9H11N2O+ 1 163.0866 -6.96 169.0748 C11H9N2+ 1 169.076 -7.19 170.0691 C10H8N3+ 1 170.0713 -12.75 170.0805 C11H10N2+ 1 170.0838 -19.43 171.054 C10H7N2O+ 1 171.0553 -7.62 171.0906 C11H11N2+ 1 171.0917 -6.53 173.0693 C10H9N2O+ 1 173.0709 -9.59 173.1054 C11H13N2+ 1 173.1073 -11.07 174.0728 C5H10N4O3+ 1 174.0747 -11.11 175.0853 C10H11N2O+ 1 175.0866 -7.44 176.1168 C10H14N3+ 2 176.1182 -8.34 177.1 C10H13N2O+ 1 177.1022 -12.87 183.0899 C12H11N2+ 1 183.0917 -9.66 184.086 C11H10N3+ 2 184.0869 -5.23 185.0948 C11H11N3+ 2 185.0947 0.21 186.0775 C11H10N2O+ 1 186.0788 -6.71 186.1008 C11H12N3+ 2 186.1026 -9.43 187.0857 C11H11N2O+ 1 187.0866 -4.76 188.0882 C6H12N4O3+ 1 188.0904 -11.76 189.0886 C10H11N3O+ 2 189.0897 -5.53 190.0909 C5H12N5O3+ 1 190.0935 -13.63 199.0843 C12H11N2O+ 1 199.0866 -11.61 200.0805 C11H10N3O+ 2 200.0818 -6.7 200.1172 C12H14N3+ 1 200.1182 -5.2 201.1006 C12H13N2O+ 1 201.1022 -8.35 201.1195 C7H15N5O2+ 1 201.122 -12.35 204.1122 C11H14N3O+ 2 204.1131 -4.41 205.1151 C6H15N5O3+ 1 205.1169 -8.81 211.0858 C13H11N2O+ 1 211.0866 -3.93 212.0826 C12H10N3O+ 1 212.0818 3.36 213.0889 C12H11N3O+ 1 213.0897 -3.59 214.0926 C7H12N5O3+ 1 214.0935 -4.11 226.0959 C13H12N3O+ 1 226.0975 -7.05 227.1001 C8H13N5O3+ 1 227.1013 -5.37 228.1122 C13H14N3O+ 1 228.1131 -4.15 229.1152 C8H15N5O3+ 1 229.1169 -7.51 230.1206 C8H16N5O3+ 2 230.1248 -18.27 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 115.0541 456 5 117.0569 620 7 118.0646 2800 35 119.0595 4328 55 120.0435 460 5 122.0598 400 5 128.0489 2424 31 130.0638 4256 54 131.059 5412 69 131.0712 1708 21 132.0435 4144 53 132.0652 676 8 132.0797 2332 29 133.0751 1804 23 134.0577 448 5 135.0543 440 5 135.0909 408 5 140.0493 400 5 142.0644 1064 13 143.0593 1384 17 144.0676 2888 37 144.0793 5100 65 145.0386 1824 23 145.075 11900 152 145.0864 6560 84 146.0796 1648 21 147.056 2776 35 147.0905 464 5 148.061 828 10 155.0598 500 6 156.0669 416 5 157.074 1200 15 158.0461 2644 33 158.0582 5024 64 158.0832 2200 28 159.0537 8592 110 159.0906 77764 999 160.0561 868 11 160.0936 6444 82 161.0691 1004 12 161.0954 988 12 163.0855 488 6 169.0748 1224 15 170.0691 904 11 170.0805 584 7 171.054 6916 88 171.0906 3824 49 173.0693 14668 188 173.1054 860 11 174.0728 1396 17 175.0853 560 7 176.1168 1048 13 177.1 996 12 183.0899 916 11 184.086 1612 20 185.0948 1212 15 186.0775 7284 93 186.1008 1564 20 187.0857 27488 353 188.0882 3180 40 189.0886 9004 115 190.0909 1348 17 199.0843 964 12 200.0805 2096 26 200.1172 3020 38 201.1006 1064 13 201.1195 628 8 204.1122 43368 557 205.1151 5620 72 211.0858 1424 18 212.0826 992 12 213.0889 10060 129 214.0926 1172 15 226.0959 5188 66 227.1001 984 12 228.1122 48096 617 229.1152 6916 88 230.1206 528 6 //