MassBank Record: KW101004



 N-Acetylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101004
RECORD_TITLE: N-Acetylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1010

CH$NAME: N-Acetylaminoantipyrine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H15N3O2 CH$EXACT_MASS: 245.1164 CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$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$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.902 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 246.1233 MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-004i-0090000000-036b568370750cee0dbd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 100.0502 C3H6N3O+ 1 100.0505 -2.99 193.108 C9H13N4O+ 1 193.1084 -1.92 196.1081 C9H14N3O2+ 1 196.1081 0.28 204.1127 C11H14N3O+ 1 204.1131 -2.29 228.1126 C13H14N3O+ 1 228.1131 -2.52 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 100.0502 22708.7 1 193.108 31256.6 1 196.1081 31142.4 1 204.1127 3854421.2 174 228.1126 22042662 999 //

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