ACCESSION: MSBNK-CASMI_2012-SMI00121
RECORD_TITLE: alpha-(o-Nitro-p-tolylazo)acetoacetanilide; LC-APCI-ITFT; MS2; CE:35;
DATE: 2012.08.31 (Created 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
//