MassBank Record: AU200604

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4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200604
RECORD_TITLE: 4-Formylaminoantipyrine; 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 2006

CH$NAME: 4-Formylaminoantipyrine CH$NAME: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13N3O2 CH$EXACT_MASS: 231.1007767 CH$SMILES: Cc1c(c(=O)n(n1C)c2ccccc2)/N=C/O CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: CHEBI 83526 CH$LINK: PUBCHEM CID:72666 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 65525 CH$LINK: COMPTOX DTXSID10168241
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.9 min AC$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 232.1075 MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 MS$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: splash10-003s-0900000000-ae1e35066092462b6ff5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0532 C9H7+ 1 115.0542 -9.04 117.0566 C8H7N+ 1 117.0573 -6.36 118.0639 C8H8N+ 1 118.0651 -10.54 119.0598 C7H7N2+ 1 119.0604 -5.09 128.0486 C9H6N+ 1 128.0495 -6.91 129.0517 C4H7N3O2+ 1 129.0533 -12.59 130.0641 C9H8N+ 1 130.0651 -7.78 131.0622 C8H7N2+ 1 131.0604 13.63 132.0448 C8H6NO+ 1 132.0444 3.04 132.0795 C9H10N+ 1 132.0808 -9.47 133.078 C8H9N2+ 1 133.076 14.83 142.0637 C10H8N+ 2 142.0651 -10.3 143.0595 C9H7N2+ 1 143.0604 -5.95 144.068 C9H8N2+ 1 144.0682 -1.25 144.0795 C10H10N+ 2 144.0808 -8.7 145.0754 C9H9N2+ 1 145.076 -4.09 146.0586 C9H8NO+ 1 146.06 -9.92 146.0804 C4H10N4O2+ 2 146.0798 4.19 147.055 C8H7N2O+ 1 147.0553 -2.05 155.0603 C10H7N2+ 1 155.0604 -0.19 157.0715 C5H9N4O2+ 2 157.072 -3.51 158.0594 C10H8NO+ 1 158.06 -4.34 158.0814 C10H10N2+ 1 158.0838 -15.51 159.052 C4H7N4O3+ 2 159.0513 4.47 159.091 C10H11N2+ 1 159.0917 -4.5 160.0865 C9H10N3+ 2 160.0869 -2.61 169.0755 C11H9N2+ 1 169.076 -2.82 170.0683 C10H8N3+ 1 170.0713 -17.32 171.0549 C10H7N2O+ 1 171.0553 -2.42 171.0793 C10H9N3+ 2 171.0791 1.26 172.0616 C10H8N2O+ 1 172.0631 -8.92 173.0702 C10H9N2O+ 1 173.0709 -4.25 185.071 C11H9N2O+ 1 185.0709 0.17 187.0856 C11H11N2O+ 1 187.0866 -5.49 188.0801 C10H10N3O+ 2 188.0818 -9.07 189.0881 C10H11N3O+ 2 189.0897 -8.18 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 115.0532 688 252 117.0566 848 310 118.0639 1092 400 119.0598 492 180 128.0486 2500 916 129.0517 556 203 130.0641 2724 999 131.0622 528 193 132.0448 796 291 132.0795 2020 740 133.078 300 110 142.0637 328 120 143.0595 484 177 144.068 832 305 144.0795 484 177 145.0754 1620 594 146.0586 2512 921 146.0804 364 133 147.055 356 130 155.0603 480 176 157.0715 316 115 158.0594 312 114 158.0814 476 174 159.052 424 155 159.091 2084 764 160.0865 908 333 169.0755 376 137 170.0683 364 133 171.0549 464 170 171.0793 332 121 172.0616 556 203 173.0702 396 145 185.071 444 162 187.0856 368 134 188.0801 404 148 189.0881 500 183 //