MassBank Record: AU200603

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4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200603
RECORD_TITLE: 4-Formylaminoantipyrine; 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 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 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 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: splash10-0002-0910000000-027bd17ad7e8c29cbd8d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0544 C9H7+ 1 115.0542 1.38 117.0573 C8H7N+ 1 117.0573 0.02 118.0639 C8H8N+ 1 118.0651 -10.55 119.0587 C7H7N2+ 1 119.0604 -13.93 128.048 C9H6N+ 2 128.0495 -11.6 129.0524 C4H7N3O2+ 1 129.0533 -6.55 130.0638 C9H8N+ 1 130.0651 -10.58 131.0596 C8H7N2+ 1 131.0604 -5.56 131.069 C4H9N3O2+ 1 131.0689 0.21 132.043 C8H6NO+ 1 132.0444 -10.18 132.0799 C9H10N+ 1 132.0808 -6.93 133.0732 C5H11NO3+ 2 133.0733 -1.08 139.0483 C6H7N2O2+ 1 139.0502 -13.38 142.0647 C10H8N+ 1 142.0651 -2.99 144.0675 C9H8N2+ 1 144.0682 -4.51 144.0802 C10H10N+ 1 144.0808 -4.13 145.0373 C8H5N2O+ 1 145.0396 -15.89 145.0752 C9H9N2+ 1 145.076 -5.56 146.0589 C9H8NO+ 1 146.06 -7.76 146.0796 C4H10N4O2+ 2 146.0798 -1.21 147.0882 C4H11N4O2+ 2 147.0877 3.6 155.0599 C10H7N2+ 1 155.0604 -3.02 157.0752 C10H9N2+ 1 157.076 -5.12 158.058 C10H8NO+ 1 158.06 -12.93 158.0831 C10H10N2+ 1 158.0838 -4.75 159.0554 C9H7N2O+ 1 159.0553 0.44 160.0895 C11H12O+ 2 160.0883 7.57 161.0936 C9H11N3+ 2 161.0947 -7.01 169.0751 C11H9N2+ 1 169.076 -5.41 170.0694 C10H8N3+ 2 170.0713 -11.08 171.053 C10H7N2O+ 1 171.0553 -13.12 171.0734 C5H9N5O2+ 2 171.0751 -9.51 171.0906 C11H11N2+ 1 171.0917 -6.51 172.062 C10H8N2O+ 1 172.0631 -6.51 172.085 C10H10N3+ 2 172.0869 -11.23 172.0934 C6H12N4O2+ 2 172.0955 -11.95 173.0698 C10H9N2O+ 1 173.0709 -6.47 185.0694 C11H9N2O+ 1 185.0709 -8.56 186.0746 C6H10N4O3+ 2 186.0747 -0.69 186.1014 C11H12N3+ 1 186.1026 -6.23 187.085 C11H11N2O+ 1 187.0866 -8.52 188.0821 C10H10N3O+ 2 188.0818 1.13 189.0877 C10H11N3O+ 2 189.0897 -10.29 190.0909 C5H12N5O3+ 1 190.0935 -13.56 199.072 C11H9N3O+ 1 199.074 -9.88 200.074 C12H10NO2+ 1 200.0706 17.05 204.1118 C11H14N3O+ 1 204.1131 -6.44 214.0971 C12H12N3O+ 1 214.0975 -2.03 215.0998 C11[13]CH12N3O 1 215.1004 -2.79 232.107 C12H14N3O2+ 1 232.1081 -4.52 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 115.0544 304 34 117.0573 512 57 118.0639 1428 160 119.0587 408 45 128.048 2888 324 129.0524 312 35 130.0638 3448 386 131.0596 612 68 131.069 468 52 132.043 1276 143 132.0799 1720 192 133.0732 336 37 139.0483 352 39 142.0647 600 67 144.0675 404 45 144.0802 924 103 145.0373 328 36 145.0752 3888 436 146.0589 8904 999 146.0796 684 76 147.0882 404 45 155.0599 372 41 157.0752 860 96 158.058 1484 166 158.0831 452 50 159.0554 916 102 160.0895 1236 138 161.0936 300 33 169.0751 988 110 170.0694 452 50 171.053 772 86 171.0734 368 41 171.0906 468 52 172.062 964 108 172.085 552 61 172.0934 488 54 173.0698 2116 237 185.0694 1296 145 186.0746 368 41 186.1014 416 46 187.085 4100 460 188.0821 928 104 189.0877 3072 344 190.0909 324 36 199.072 1812 203 200.074 348 39 204.1118 3348 375 214.0971 6208 696 215.0998 700 78 232.107 532 59 //