MassBank Record: EA023613



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023613
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-001i-9300000000-a9f0933b27c66b80e639 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.12 56.0495 C3H6N+ 1 56.0495 0.26 58.0651 C3H8N+ 1 58.0651 -0.27 68.0495 C4H6N+ 1 68.0495 0.65 77.0386 C6H5+ 1 77.0386 0.3 83.0604 C4H7N2+ 1 83.0604 0.55 85.0762 C4H9N2+ 1 85.076 1.94 92.0495 C6H6N+ 1 92.0495 0.05 94.0651 C6H8N+ 1 94.0651 0.15 95.0492 C6H7O+ 1 95.0491 0.3 104.0495 C7H6N+ 1 104.0495 0.52 105.0447 C6H5N2+ 1 105.0447 0.15 106.0652 C7H8N+ 1 106.0651 0.23 118.0651 C8H8N+ 1 118.0651 0.04 119.0604 C7H7N2+ 1 119.0604 0.3 128.0495 C9H6N+ 1 128.0495 0.03 130.0651 C9H8N+ 1 130.0651 -0.27 131.0603 C8H7N2+ 1 131.0604 -0.19 132.0444 C8H6NO+ 1 132.0444 0.07 132.0808 C9H10N+ 1 132.0808 0.34 144.0681 C9H8N2+ 1 144.0682 -0.55 144.0808 C10H10N+ 1 144.0808 0.24 145.076 C9H9N2+ 1 145.076 -0.38 145.089 C10H11N+ 1 145.0886 2.75 146.06 C9H8NO+ 1 146.06 -0.14 158.0599 C10H8NO+ 1 158.06 -0.76 159.0554 C9H7N2O+ 1 159.0553 0.57 159.0916 C10H11N2+ 1 159.0917 -0.16 171.0555 C10H7N2O+ 1 171.0553 1 172.063 C10H8N2O+ 1 172.0631 -0.66 185.0712 C11H9N2O+ 1 185.0709 1.41 187.0868 C11H11N2O+ 1 187.0866 1.34 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 53.0386 13204.5 9 56.0495 383563.5 261 58.0651 7790.3 5 68.0495 4059.1 2 77.0386 211925.6 144 83.0604 1465206.6 999 85.0762 3487.7 2 92.0495 8794.5 5 94.0651 123347.3 84 95.0492 23158.5 15 104.0495 527959.7 359 105.0447 66131.9 45 106.0652 4638.2 3 118.0651 16649.4 11 119.0604 12377.4 8 128.0495 20692.8 14 130.0651 17798.2 12 131.0603 14842.2 10 132.0444 8009 5 132.0808 19244.3 13 144.0681 15992.3 10 144.0808 17690.2 12 145.076 12904.2 8 145.089 7053.3 4 146.06 22868.8 15 158.0599 3568.2 2 159.0554 5566.5 3 159.0916 44694.2 30 171.0555 14059.3 9 172.063 9976.6 6 185.0712 9680.2 6 187.0868 4843.2 3 //