MassBank Record: EA023603



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023603
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 236

CH$NAME: 4-Acetamidoantipyrine CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H15N3O2 CH$EXACT_MASS: 245.1164 CH$SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C 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$LINK: PUBCHEM CID:65743 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 59166
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 246.1244 MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0090000000-316f42da78cc4b36504e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0493 C3H6N+ 1 56.0495 -2.42 77.0386 C6H5+ 1 77.0386 0.69 83.0604 C4H7N2+ 1 83.0604 0.79 85.0762 C4H9N2+ 1 85.076 1.94 94.0652 C6H8N+ 1 94.0651 0.26 104.0495 C7H6N+ 1 104.0495 0.52 111.0555 C5H7N2O+ 1 111.0553 2.26 159.0918 C10H11N2+ 1 159.0917 0.54 173.0711 C10H9N2O+ 1 173.0709 1.04 187.0867 C11H11N2O+ 1 187.0866 0.43 189.0888 C10H11N3O+ 1 189.0897 -4.83 204.1133 C11H14N3O+ 1 204.1131 0.84 213.0903 C12H11N3O+ 1 213.0897 3.13 228.1134 C13H14N3O+ 1 228.1131 1.15 246.1241 C13H16N3O2+ 1 246.1237 1.69 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.0493 59619.7 13 77.0386 22546.4 4 83.0604 298185.7 65 85.0762 15640.5 3 94.0652 30525.5 6 104.0495 387747.4 84 111.0555 15243.6 3 159.0918 67855.7 14 173.0711 39143.6 8 187.0867 122942 26 189.0888 12346 2 204.1133 2018078.9 440 213.0903 22634.3 4 228.1134 4571857.3 999 246.1241 1732516.8 378 //