MassBank Record: EA023611



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023611
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0f89-9810000000-1918c0046f0b05039484 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.08 58.0651 C3H8N+ 1 58.0651 0.25 68.0494 C4H6N+ 1 68.0495 -0.82 77.0386 C6H5+ 1 77.0386 0.17 83.0604 C4H7N2+ 1 83.0604 0.67 85.076 C4H9N2+ 1 85.076 -0.06 94.0651 C6H8N+ 1 94.0651 -0.06 96.0808 C6H10N+ 1 96.0808 0.15 104.0495 C7H6N+ 1 104.0495 0.52 105.0447 C6H5N2+ 1 105.0447 0.05 106.0651 C7H8N+ 1 106.0651 -0.24 111.0553 C5H7N2O+ 1 111.0553 -0.17 118.0649 C8H8N+ 1 118.0651 -1.57 119.0604 C7H7N2+ 1 119.0604 0.3 130.0654 C9H8N+ 1 130.0651 2.11 131.0602 C8H7N2+ 1 131.0604 -0.95 132.0444 C8H6NO+ 1 132.0444 0.3 144.0688 C9H8N2+ 1 144.0682 4.1 144.0809 C10H10N+ 1 144.0808 0.79 145.076 C9H9N2+ 1 145.076 -0.03 145.0887 C10H11N+ 1 145.0886 0.68 146.06 C9H8NO+ 1 146.06 -0.21 158.0605 C10H8NO+ 1 158.06 2.97 159.0553 C9H7N2O+ 1 159.0553 0 159.0917 C10H11N2+ 1 159.0917 0.1 171.0557 C10H7N2O+ 1 171.0553 2.64 171.0915 C11H11N2+ 1 171.0917 -1.31 172.0632 C10H8N2O+ 1 172.0631 0.32 173.071 C10H9N2O+ 1 173.0709 0.24 185.0709 C11H9N2O+ 1 185.0709 -0.21 186.0784 C11H10N2O+ 1 186.0788 -2.17 187.0865 C11H11N2O+ 1 187.0866 -0.32 189.0896 C10H11N3O+ 1 189.0897 -0.23 200.1176 C12H14N3+ 1 200.1182 -3.02 204.1131 C11H14N3O+ 1 204.1131 0.01 213.0895 C12H11N3O+ 1 213.0897 -0.77 226.0974 C13H12N3O+ 1 226.0975 -0.52 228.1131 C13H14N3O+ 1 228.1131 -0.26 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 56.0495 407651.8 219 58.0651 8186.5 4 68.0494 9381.2 5 77.0386 93840.8 50 83.0604 1855119.1 999 85.076 67543.9 36 94.0651 170085.3 91 96.0808 10882.7 5 104.0495 1328400 715 105.0447 19678.4 10 106.0651 8486.8 4 111.0553 20931.7 11 118.0649 21534.5 11 119.0604 16314.8 8 130.0654 12375.6 6 131.0602 19192.1 10 132.0444 16185.5 8 144.0688 8118.5 4 144.0809 16329.9 8 145.076 57830.1 31 145.0887 22234 11 146.06 76817.5 41 158.0605 17896.9 9 159.0553 33644 18 159.0917 323187 174 171.0557 17622.6 9 171.0915 13571.8 7 172.0632 66893.4 36 173.071 68510.6 36 185.0709 32340 17 186.0784 18275.8 9 187.0865 113807.5 61 189.0896 31486 16 200.1176 9795.1 5 204.1131 199857.4 107 213.0895 36149.2 19 226.0974 11533.3 6 228.1131 209552.7 112 //