MassBank Record: EA023610



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023610
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (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$SPLASH: splash10-0ugi-4690000000-99f53c1f0260025fa200 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.26 77.0387 C6H5+ 1 77.0386 1.08 83.0605 C4H7N2+ 1 83.0604 0.91 85.0761 C4H9N2+ 1 85.076 0.77 94.0652 C6H8N+ 1 94.0651 0.47 96.0806 C6H10N+ 1 96.0808 -1.52 104.0496 C7H6N+ 1 104.0495 0.91 105.0446 C6H5N2+ 1 105.0447 -1.47 111.0553 C5H7N2O+ 1 111.0553 -0.08 132.0448 C8H6NO+ 1 132.0444 3.33 144.0809 C10H10N+ 1 144.0808 0.72 145.0761 C9H9N2+ 1 145.076 0.31 145.0892 C10H11N+ 1 145.0886 4.2 146.06 C9H8NO+ 1 146.06 -0.28 147.0552 C8H7N2O+ 1 147.0553 -0.54 158.0598 C10H8NO+ 1 158.06 -1.84 159.0554 C9H7N2O+ 1 159.0553 0.44 159.0917 C10H11N2+ 1 159.0917 0.41 171.0552 C10H7N2O+ 1 171.0553 -0.64 171.0915 C11H11N2+ 1 171.0917 -1.26 172.0631 C10H8N2O+ 1 172.0631 -0.02 173.071 C10H9N2O+ 1 173.0709 0.18 185.071 C11H9N2O+ 1 185.0709 0.33 186.0786 C11H10N2O+ 1 186.0788 -0.94 186.1031 C13H14O+ 2 186.1039 -4.55 187.0866 C11H11N2O+ 1 187.0866 0.22 189.0895 C10H11N3O+ 1 189.0897 -0.92 200.0816 C11H10N3O+ 1 200.0818 -1.09 200.1184 C12H14N3+ 1 200.1182 1.13 204.1133 C11H14N3O+ 1 204.1131 0.74 213.0898 C12H11N3O+ 1 213.0897 0.5 226.0978 C13H12N3O+ 1 226.0975 1.51 228.1134 C13H14N3O+ 1 228.1131 1.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 56.0495 280378.6 134 77.0387 71617.7 34 83.0605 1340703.5 644 85.0761 66479.3 31 94.0652 134441.7 64 96.0806 15763.4 7 104.0496 1248517.2 600 105.0446 19321.8 9 111.0553 25340.5 12 132.0448 9183.9 4 144.0809 9642.5 4 145.0761 54476.8 26 145.0892 13139 6 146.06 49980.8 24 147.0552 12410.1 5 158.0598 17500.8 8 159.0554 27018.1 12 159.0917 331849.1 159 171.0552 13030.7 6 171.0915 15807.7 7 172.0631 31409.1 15 173.071 103318.2 49 185.071 27990.9 13 186.0786 16874.3 8 186.1031 14601.2 7 187.0866 291044.4 139 189.0895 30887.9 14 200.0816 13920.5 6 200.1184 24418.1 11 204.1133 1271183.4 611 213.0898 91543.6 44 226.0978 37681.1 18 228.1134 2078207.5 999 //