MassBank Record: SMI00164

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[1-(4-methoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate; APCI-ITFT; MS2; CE:75 HCD;

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: SMI00164
RECORD_TITLE: [1-(4-methoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate; APCI-ITFT; MS2; CE:75 HCD;
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: CASMI2012 LC Challenge 16
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml

CH$NAME: [1-(4-methoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
CH$COMPOUND_CLASS: N/A; Unknown for CASMI
CH$FORMULA: C18H21N3O5
CH$EXACT_MASS: 359.1480999999999994543031789362430572509765625
CH$SMILES: CCCN1C(=O)C=CC(=N1)C(=O)OC(C)C(=O)NC2=CC=C(C=C2)OC
CH$IUPAC: InChI=1S/C18H21N3O5/c1-4-11-21-16(22)10-9-15(20-21)18(24)26-12(2)17(23)19-13-5-7-14(25-3)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,23)
CH$LINK: CHEMSPIDER 16896706
CH$LINK: COMPTOX DTXSID90904967
CH$LINK: INCHIKEY NFFNHGCVXXIUCW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18091616

AC$INSTRUMENT: LTQ-Orbitrap
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 HCD
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: FLOW_GRADIENT DIRECT INJECTION
AC$CHROMATOGRAPHY: RETENTION_TIME 1.55 min

MS$FOCUSED_ION: PRECURSOR_M/Z 170.10

PK$SPLASH: splash10-006x-9300000000-fcd9df6885352ae66561
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  88.3477 2906.1 490
  93.0569 5924.5 999
  170.0962 3532.4 596
//