MassBank Record: AU200105

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4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200105
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 246.1238 MS$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$SPLASH: splash10-000x-0900000000-1dea69f3926567adba08 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0539 C9H7+ 1 115.0542 -2.99 116.0504 C8H6N+ 1 116.0495 7.78 117.0564 C8H7N+ 1 117.0573 -7.99 118.052 C7H6N2+ 1 118.0525 -5.04 118.0637 C8H8N+ 1 118.0651 -11.73 119.0592 C7H7N2+ 1 119.0604 -9.61 128.0484 C9H6N+ 1 128.0495 -8.05 129.0431 C8H5N2+ 1 129.0447 -12.56 129.0527 C4H7N3O2+ 1 129.0533 -4.11 130.0641 C9H8N+ 1 130.0651 -7.94 131.0596 C8H7N2+ 1 131.0604 -5.95 131.0716 C9H9N+ 1 131.073 -10.36 132.0436 C8H6NO+ 1 132.0444 -6.04 132.0679 C8H8N2+ 1 132.0682 -2.5 132.0797 C9H10N+ 1 132.0808 -8.04 133.0747 C8H9N2+ 1 133.076 -9.6 140.0486 C10H6N+ 1 140.0495 -6.12 142.0504 C9H6N2+ 1 142.0525 -15.21 142.0636 C10H8N+ 2 142.0651 -10.5 143.0588 C9H7N2+ 1 143.0604 -11.05 144.0667 C9H8N2+ 1 144.0682 -10.61 144.0794 C10H10N+ 2 144.0808 -9.56 145.0369 C8H5N2O+ 1 145.0396 -18.71 145.0744 C9H9N2+ 1 145.076 -11.02 146.0595 C9H8NO+ 1 146.06 -3.56 147.0545 C8H7N2O+ 1 147.0553 -5.44 155.0604 C10H7N2+ 1 155.0604 0.18 157.0742 C10H9N2+ 1 157.076 -11.38 158.0462 C9H6N2O+ 1 158.0475 -8.21 158.0831 C10H10N2+ 1 158.0838 -4.73 159.055 C9H7N2O+ 1 159.0553 -1.59 159.0906 C10H11N2+ 1 159.0917 -6.94 160.0877 C11H12O+ 2 160.0883 -3.51 170.0703 C10H8N3+ 2 170.0713 -5.94 171.0539 C10H7N2O+ 1 171.0553 -8.07 172.0605 C10H8N2O+ 1 172.0631 -15.11 184.0848 C11H10N3+ 2 184.0869 -11.32 185.0698 C11H9N2O+ 1 185.0709 -6.18 188.0808 C10H10N3O+ 2 188.0818 -5.46 189.085 C5H11N5O3+ 1 189.0856 -3.63 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 115.0539 692 131 116.0504 568 108 117.0564 2576 491 118.052 736 140 118.0637 1432 273 119.0592 2204 420 128.0484 4972 947 129.0431 736 140 129.0527 808 154 130.0641 3724 709 131.0596 2992 570 131.0716 1260 240 132.0436 1440 274 132.0679 904 172 132.0797 3276 624 133.0747 1248 237 140.0486 392 74 142.0504 356 67 142.0636 320 61 143.0588 5212 993 144.0667 3056 582 144.0794 5240 999 145.0369 324 61 145.0744 2808 535 146.0595 2596 494 147.0545 300 57 155.0604 416 79 157.0742 1780 339 158.0462 480 91 158.0831 1032 196 159.055 556 106 159.0906 4064 774 160.0877 1292 246 170.0703 632 120 171.0539 5072 966 172.0605 1784 340 184.0848 860 163 185.0698 1112 212 188.0808 780 148 189.085 392 74 //