MassBank Record: EA023604



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023604
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0ugi-5690000000-7ceae36e7d882ca084bd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.44 77.0386 C6H5+ 1 77.0386 0.56 83.0605 C4H7N2+ 1 83.0604 1.51 85.0762 C4H9N2+ 1 85.076 1.59 94.0652 C6H8N+ 1 94.0651 0.47 96.0807 C6H10N+ 1 96.0808 -1.2 104.0496 C7H6N+ 1 104.0495 1.29 105.0447 C6H5N2+ 1 105.0447 -0.33 111.0557 C5H7N2O+ 1 111.0553 3.34 145.0762 C9H9N2+ 1 145.076 1.21 146.06 C9H8NO+ 1 146.06 -0.28 147.0557 C8H7N2O+ 1 147.0553 2.86 159.0539 C7H5N5+ 1 159.0539 -0.1 159.0918 C10H11N2+ 1 159.0917 0.79 171.0561 C10H7N2O+ 1 171.0553 4.86 171.0919 C11H11N2+ 1 171.0917 1.55 172.0637 C10H8N2O+ 1 172.0631 3.4 173.071 C10H9N2O+ 1 173.0709 0.12 185.0712 C11H9N2O+ 1 185.0709 1.35 186.0788 C11H10N2O+ 1 186.0788 0.35 186.1039 C13H14O+ 1 186.1039 -0.3 187.0867 C11H11N2O+ 1 187.0866 0.81 189.0892 C10H11N3O+ 1 189.0897 -2.61 200.0824 C11H10N3O+ 2 200.0818 2.96 200.1185 C12H14N3+ 1 200.1182 1.28 204.1133 C11H14N3O+ 1 204.1131 0.84 213.0899 C12H11N3O+ 1 213.0897 1.3 226.0974 C13H12N3O+ 1 226.0975 -0.61 228.1133 C13H14N3O+ 1 228.1131 0.84 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 56.0495 291533.8 140 77.0386 77491.1 37 83.0605 1399019.5 672 85.0762 67701.1 32 94.0652 132425.4 63 96.0807 18387.1 8 104.0496 1286115 618 105.0447 12295.9 5 111.0557 29352.7 14 145.0762 48206.9 23 146.06 40665.9 19 147.0557 19582.2 9 159.0539 20012.2 9 159.0918 326415.7 156 171.0561 18127.2 8 171.0919 13068.1 6 172.0637 38714 18 173.071 128984.7 62 185.0712 30349.3 14 186.0788 27373.9 13 186.1039 18050.6 8 187.0867 266689.4 128 189.0892 44694.3 21 200.0824 13032.5 6 200.1185 21385.1 10 204.1133 1238253.6 595 213.0899 75673.8 36 226.0974 35417.6 17 228.1133 2077134.6 999 //