MassBank MassBank Search Contents Download

MassBank Record: MSBNK-CASMI_2012-SMI00161

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate; APCI-ITFT; MS2; CE:25 CID;

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

ACCESSION: MSBNK-CASMI_2012-SMI00161
RECORD_TITLE: [1-(4-methoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate; APCI-ITFT; MS2; CE:25 CID;
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 16

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: 359.1481
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$LINK: PUBCHEM CID:18091616
CH$LINK: CHEMSPIDER 16896706
CH$LINK: INCHIKEY NFFNHGCVXXIUCW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90904967

AC$INSTRUMENT: LTQ-Orbitrap
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 CID
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: FLOW_GRADIENT DIRECT INJECTION
AC$CHROMATOGRAPHY: RETENTION_TIME 1.24 min

MS$FOCUSED_ION: PRECURSOR_M/Z 155.05

PK$SPLASH: splash10-00di-0900000000-7a54e5e74adb525a2016
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  123.0186 118689.7 999
  141.0292 42331.7 356
  155.0449 12038.7 101
//

Imprint Feedback
system version 2.2.5

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo