MassBank Record: AU200605

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4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200605
RECORD_TITLE: 4-Formylaminoantipyrine; 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 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 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 232.1074 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: splash10-00lr-0900000000-66756ea615fbd0a621ca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0525 C9H7+ 2 115.0542 -15.35 117.0564 C8H7N+ 1 117.0573 -7.48 118.0628 C3H8N3O2+ 2 118.0611 14.1 119.0608 C7H7N2+ 1 119.0604 3.92 128.0491 C9H6N+ 1 128.0495 -3.27 129.0437 C8H5N2+ 1 129.0447 -8.3 130.0642 C9H8N+ 1 130.0651 -7.29 131.0596 C8H7N2+ 1 131.0604 -6.21 131.0677 C4H9N3O2+ 1 131.0689 -9.7 132.0442 C8H6NO+ 1 132.0444 -1.26 132.0798 C9H10N+ 1 132.0808 -7.19 133.0755 C8H9N2+ 1 133.076 -3.59 143.0587 C9H7N2+ 1 143.0604 -11.92 144.0679 C9H8N2+ 1 144.0682 -2.1 144.079 C10H10N+ 2 144.0808 -12.36 145.0747 C9H9N2+ 1 145.076 -8.84 146.0596 C9H8NO+ 1 146.06 -3.23 159.0882 C5H11N4O2+ 2 159.0877 3.32 160.0869 C9H10N3+ 2 160.0869 -0.11 170.0694 C10H8N3+ 2 170.0713 -10.92 171.0533 C10H7N2O+ 1 171.0553 -11.81 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 115.0525 708 344 117.0564 864 420 118.0628 576 280 119.0608 644 313 128.0491 1496 728 129.0437 564 274 130.0642 2052 999 131.0596 528 257 131.0677 552 268 132.0442 360 175 132.0798 1076 523 133.0755 492 239 143.0587 572 278 144.0679 448 218 144.079 340 165 145.0747 456 222 146.0596 632 307 159.0882 408 198 160.0869 840 408 170.0694 560 272 171.0533 688 334 //