MassBank Record: UF411301



 N-Formyl-4-aminoantipyrine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411301
RECORD_TITLE: N-Formyl-4-aminoantipyrine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4113

CH$NAME: N-Formyl-4-aminoantipyrine CH$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: 231.1008 CH$SMILES: [H]C(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 CH$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$LINK: CHEMSPIDER 65525
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.603 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.1805 MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0ue9-6910000000-46a28aa57c5ee605ed85 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.71 83.0604 C4H7N2+ 1 83.0604 0.55 94.0652 C6H8N+ 1 94.0651 0.75 104.0495 C7H6N+ 1 104.0495 0.37 105.0447 C6H5N2+ 1 105.0447 -0.14 139.0504 C6H7N2O2+ 1 139.0502 1.13 145.076 C9H9N2+ 1 145.076 -0.31 146.06 C9H8NO+ 1 146.06 -0.51 159.092 C10H11N2+ 1 159.0917 1.86 187.0868 C11H11N2O+ 1 187.0866 1.2 204.1133 C11H14N3O+ 1 204.1131 0.65 214.0975 C12H12N3O+ 1 214.0975 0.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 77.0386 6548.9 92 83.0604 51034.3 721 94.0652 10927.4 154 104.0495 70643 999 105.0447 2859.3 40 139.0504 1474.7 20 145.076 2175.1 30 146.06 3314 46 159.092 6407.4 90 187.0868 3242.2 45 204.1133 6816.9 96 214.0975 8554.4 120 //