MassBank Record: EA023609



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023609
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-004i-0090000000-5ff5d196e3bd1796e178 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.64 77.0386 C6H5+ 1 77.0386 0.17 83.0604 C4H7N2+ 1 83.0604 0.43 85.0761 C4H9N2+ 1 85.076 1.24 94.0652 C6H8N+ 1 94.0651 0.26 104.0495 C7H6N+ 1 104.0495 0.62 111.0555 C5H7N2O+ 1 111.0553 2.26 145.0757 C9H9N2+ 1 145.076 -2.03 159.0917 C10H11N2+ 1 159.0917 0.22 171.0558 C10H7N2O+ 1 171.0553 2.93 173.0709 C10H9N2O+ 1 173.0709 -0.4 187.0866 C11H11N2O+ 1 187.0866 0 189.0893 C10H11N3O+ 1 189.0897 -2.13 200.0811 C11H10N3O+ 1 200.0818 -3.49 204.1134 C11H14N3O+ 1 204.1131 1.18 213.0899 C12H11N3O+ 1 213.0897 1.02 226.098 C13H12N3O+ 1 226.0975 2.31 228.1134 C13H14N3O+ 1 228.1131 1.28 246.1239 C13H16N3O2+ 1 246.1237 0.8 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 56.0494 58677.1 12 77.0386 27768.2 5 83.0604 299058.4 62 85.0761 12373.3 2 94.0652 21672.4 4 104.0495 385842.2 80 111.0555 8479.6 1 145.0757 13695.1 2 159.0917 77530.2 16 171.0558 8880.5 1 173.0709 36492.9 7 187.0866 125024.7 25 189.0893 9001.4 1 200.0811 8494.6 1 204.1134 2140894.5 444 213.0899 22573 4 226.098 11258.8 2 228.1134 4808741 999 246.1239 1776713.8 369 //