MassBank Record: AU200104

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4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200104
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 4.0 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$FOCUSED_ION: BASE_PEAK 246.1231 MS$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$SPLASH: splash10-008c-0900000000-83d1ff371690052cd487 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.054 C9H7+ 1 115.0542 -1.76 116.05 C8H6N+ 1 116.0495 4.12 117.0559 C8H7N+ 1 117.0573 -12.14 118.0514 C7H6N2+ 1 118.0525 -9.43 118.0644 C8H8N+ 1 118.0651 -6.49 119.0596 C7H7N2+ 1 119.0604 -6.51 120.0632 C2H8N4O2+ 2 120.0642 -8.41 122.059 C7H8NO+ 1 122.06 -8.4 128.0486 C9H6N+ 1 128.0495 -6.49 129.0527 C4H7N3O2+ 1 129.0533 -4.6 130.0514 C8H6N2+ 1 130.0525 -8.46 130.0643 C9H8N+ 1 130.0651 -6.36 131.0596 C8H7N2+ 1 131.0604 -5.72 132.0432 C8H6NO+ 1 132.0444 -9.24 132.0679 C8H8N2+ 1 132.0682 -2.24 132.0794 C9H10N+ 2 132.0808 -10.6 133.0753 C8H9N2+ 1 133.076 -5.17 134.0608 C8H8NO+ 1 134.06 5.97 142.0507 C9H6N2+ 1 142.0525 -12.97 142.0641 C10H8N+ 1 142.0651 -7.55 143.0588 C9H7N2+ 1 143.0604 -11.21 144.0669 C9H8N2+ 1 144.0682 -8.86 144.0799 C10H10N+ 1 144.0808 -6.41 145.0394 C8H5N2O+ 1 145.0396 -1.76 145.0749 C9H9N2+ 1 145.076 -7.41 146.0777 C4H10N4O2+ 1 146.0798 -14.69 148.0592 C3H8N4O3+ 2 148.0591 0.85 155.0596 C10H7N2+ 1 155.0604 -5.01 156.0677 C10H8N2+ 1 156.0682 -3.36 157.0741 C10H9N2+ 1 157.076 -12.5 158.0465 C9H6N2O+ 1 158.0475 -6.24 158.0581 C10H8NO+ 1 158.06 -12.13 158.0817 C10H10N2+ 1 158.0838 -13.5 159.0536 C9H7N2O+ 1 159.0553 -10.53 160.0741 C10H10NO+ 1 160.0757 -9.77 161.0943 C9H11N3+ 2 161.0947 -3.05 169.0742 C11H9N2+ 1 169.076 -10.81 170.0702 C10H8N3+ 2 170.0713 -6.26 171.0537 C10H7N2O+ 1 171.0553 -9.54 171.0769 C10H9N3+ 1 171.0791 -13.03 171.0902 C11H11N2+ 1 171.0917 -8.4 172.0616 C10H8N2O+ 1 172.0631 -8.84 173.0679 C10H9N2O+ 1 173.0709 -17.71 174.0689 C11H10O2+ 2 174.0675 8.15 184.0874 C11H10N3+ 2 184.0869 2.62 185.0695 C11H9N2O+ 1 185.0709 -7.56 185.0922 C11H11N3+ 1 185.0947 -13.97 186.0774 C11H10N2O+ 1 186.0788 -7.45 187.0853 C11H11N2O+ 1 187.0866 -6.99 188.0807 C10H10N3O+ 2 188.0818 -5.9 189.0889 C10H11N3O+ 2 189.0897 -3.86 190.092 C5H12N5O3+ 1 190.0935 -7.68 198.0638 C11H8N3O+ 2 198.0662 -12.19 200.0823 C11H10N3O+ 2 200.0818 2.24 204.1116 C11H14N3O+ 2 204.1131 -7.46 212.0804 C12H10N3O+ 1 212.0818 -6.71 213.0881 C12H11N3O+ 1 213.0897 -7.13 226.098 C13H12N3O+ 1 226.0975 2.41 228.1122 C13H14N3O+ 1 228.1131 -4.09 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 115.054 908 118 116.05 416 54 117.0559 2080 271 118.0514 540 70 118.0644 2804 366 119.0596 3756 490 120.0632 408 53 122.059 368 48 128.0486 5616 733 129.0527 604 78 130.0514 472 61 130.0643 6168 805 131.0596 5780 754 132.0432 2256 294 132.0679 1216 158 132.0794 4544 593 133.0753 1324 172 134.0608 372 48 142.0507 324 42 142.0641 1208 157 143.0588 3492 455 144.0669 4368 570 144.0799 6600 861 145.0394 892 116 145.0749 7244 945 146.0777 692 90 148.0592 304 39 155.0596 708 92 156.0677 700 91 157.0741 1484 193 158.0465 1668 217 158.0581 1300 169 158.0817 2128 277 159.0536 2480 323 160.0741 532 69 161.0943 828 108 169.0742 684 89 170.0702 956 124 171.0537 6732 878 171.0769 364 47 171.0902 704 91 172.0616 7652 999 173.0679 1980 258 174.0689 324 42 184.0874 1172 153 185.0695 4084 533 185.0922 424 55 186.0774 2272 296 187.0853 2104 274 188.0807 1820 237 189.0889 2464 321 190.092 320 41 198.0638 408 53 200.0823 536 69 204.1116 1296 169 212.0804 1136 148 213.0881 1440 187 226.098 700 91 228.1122 1304 170 //