MassBank Record: SMI00121



 alpha-(o-Nitro-p-tolylazo)acetoacetanilide; LC-APCI-ITFT; MS2; CE:35; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00121
RECORD_TITLE: alpha-(o-Nitro-p-tolylazo)acetoacetanilide; LC-APCI-ITFT; MS2; CE:35;
DATE: 2012.08.31 (2012.08.31)
AUTHORS: , S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml
COMMENT: CASMI2012 LC Challenge 12

CH$NAME: alpha-(o-Nitro-p-tolylazo)acetoacetanilide CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C17H16N4O4 CH$EXACT_MASS: 340.117 CH$SMILES: CC1=CC(=C(C=C1)N=NC(C(=O)C)C(=O)NC2=CC=CC=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23) CH$LINK: INCHIKEY MFYSUUPKMDJYPF-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:221491 CH$LINK: CHEMSPIDER 21159660
AC$INSTRUMENT: LTQ-Orbitrap AC$INSTRUMENT_TYPE: LC-APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: RETENTION_TIME 46.89 min
MS$FOCUSED_ION: PRECURSOR_M/Z 341.126 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0690000000-ab49bf2e0a424a3e1e0e PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 150.0670 2160676 365 153.0666 174607.8 30 167.0699 42922.6 7 176.0717 306540.6 52 178.0621 1847748.3 313 220.0731 470816.3 80 248.0683 5905884.5 999 266.0790 92317.7 16 280.0947 165548.7 28 295.1211 50486.5 9 323.1161 628232.6 106 //

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