MassBank Record: EA023612



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023612
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0f89-9500000000-082317db06f595047751 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.28 58.0651 C3H8N+ 1 58.0651 -1.13 68.0497 C4H6N+ 1 68.0495 3.89 77.0386 C6H5+ 1 77.0386 -0.09 83.0604 C4H7N2+ 1 83.0604 0.18 85.076 C4H9N2+ 1 85.076 0.3 92.0494 C6H6N+ 1 92.0495 -0.6 94.0651 C6H8N+ 1 94.0651 -0.17 95.0491 C6H7O+ 1 95.0491 -0.64 104.0495 C7H6N+ 1 104.0495 0.04 105.0447 C6H5N2+ 1 105.0447 -0.71 118.0653 C8H8N+ 1 118.0651 1.31 119.0604 C7H7N2+ 1 119.0604 -0.04 128.0494 C9H6N+ 1 128.0495 -0.67 130.0651 C9H8N+ 1 130.0651 -0.2 131.0602 C8H7N2+ 1 131.0604 -1.26 132.0443 C8H6NO+ 1 132.0444 -0.53 144.0683 C9H8N2+ 1 144.0682 0.49 144.0806 C10H10N+ 1 144.0808 -1.08 145.076 C9H9N2+ 1 145.076 -0.38 145.089 C10H11N+ 1 145.0886 2.48 146.0599 C9H8NO+ 1 146.06 -1.03 159.0553 C9H7N2O+ 1 159.0553 0.26 159.0916 C10H11N2+ 1 159.0917 -0.47 171.0556 C10H7N2O+ 1 171.0553 1.58 172.0631 C10H8N2O+ 1 172.0631 0.15 173.0709 C10H9N2O+ 1 173.0709 -0.52 185.0707 C11H9N2O+ 1 185.0709 -1.29 186.0784 C11H10N2O+ 1 186.0788 -1.74 187.0864 C11H11N2O+ 1 187.0866 -1.12 189.0901 C10H11N3O+ 2 189.0897 2.26 213.0902 C12H11N3O+ 1 213.0897 2.61 226.0974 C13H12N3O+ 1 226.0975 -0.61 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 56.0495 407691.5 229 58.0651 15063.8 8 68.0497 8280.9 4 77.0386 139413.1 78 83.0604 1771070.8 999 85.076 23538.8 13 92.0494 11630.2 6 94.0651 165262.5 93 95.0491 10872.4 6 104.0495 939672.5 530 105.0447 33110.6 18 118.0653 13764.1 7 119.0604 19228 10 128.0494 10525.1 5 130.0651 12411.3 7 131.0602 30330.1 17 132.0443 15849.5 8 144.0683 14462.1 8 144.0806 19875.6 11 145.076 21827.5 12 145.089 11062.1 6 146.0599 47097.4 26 159.0553 17866.8 10 159.0916 182083.4 102 171.0556 18048.1 10 172.0631 39491.7 22 173.0709 12614.9 7 185.0707 21877.8 12 186.0784 17180 9 187.0864 12472.4 7 189.0901 12688.6 7 213.0902 9987.5 5 226.0974 10050.2 5 //