MassBank Record: EA023607



 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023607
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-001i-9300000000-317dea7ebe7e24f68b14 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.25 56.0495 C3H6N+ 1 56.0495 0.08 58.0651 C3H8N+ 1 58.0651 -0.27 77.0386 C6H5+ 1 77.0386 0.04 83.0605 C4H7N2+ 1 83.0604 1.03 92.0495 C6H6N+ 1 92.0495 0.26 94.0652 C6H8N+ 1 94.0651 0.58 95.0491 C6H7O+ 1 95.0491 0.09 104.0495 C7H6N+ 1 104.0495 0.71 105.0448 C6H5N2+ 1 105.0447 0.72 118.0651 C8H8N+ 1 118.0651 0.04 119.0603 C7H7N2+ 1 119.0604 -0.29 128.0493 C9H6N+ 1 128.0495 -1.22 130.0652 C9H8N+ 1 130.0651 0.65 131.061 C8H7N2+ 1 131.0604 4.7 132.0805 C9H10N+ 1 132.0808 -2.31 144.0677 C9H8N2+ 1 144.0682 -3.68 144.0805 C10H10N+ 1 144.0808 -2.12 145.0758 C9H9N2+ 1 145.076 -1.48 146.0597 C9H8NO+ 1 146.06 -2.33 159.0921 C10H11N2+ 1 159.0917 2.55 171.0548 C10H7N2O+ 1 171.0553 -2.74 172.0629 C10H8N2O+ 1 172.0631 -1.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 53.0386 26417.7 12 56.0495 543134.1 260 58.0651 20724.1 9 77.0386 287219.2 137 83.0605 2082074.7 999 92.0495 15460.9 7 94.0652 188873.9 90 95.0491 32547.4 15 104.0495 747140.5 358 105.0448 77877.6 37 118.0651 25673.7 12 119.0603 14257.3 6 128.0493 24932 11 130.0652 17072.2 8 131.061 17700.6 8 132.0805 26496.1 12 144.0677 30106.5 14 144.0805 28372.6 13 145.0758 13155.9 6 146.0597 31005.3 14 159.0921 80234.9 38 171.0548 28202.8 13 172.0629 13212.9 6 //