MassBank Record: SMI00171



 Nitrin; LC-APCI-ITFT; MS2; CE:35 CID; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00171
RECORD_TITLE: Nitrin; LC-APCI-ITFT; MS2; CE:35 CID;
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 17

CH$NAME: Nitrin CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C13H13N3 CH$EXACT_MASS: 211.111 CH$SMILES: C1=CC=C(C=C1)NN=CC2=CC=CC=C2N CH$IUPAC: InChI=1S/C13H13N3/c14-13-9-5-4-6-11(13)10-15-16-12-7-2-1-3-8-12/h1-10,16H,14H2 CH$LINK: PUBCHEM CID:68380 CH$LINK: CHEMSPIDER 61666 CH$LINK: INCHIKEY LCPNCBSCOIMOBC-UHFFFAOYSA-N
AC$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 CID AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: RESOLUTION Low (ion trap) AC$CHROMATOGRAPHY: RETENTION_TIME 9.06 min
MS$FOCUSED_ION: PRECURSOR_M/Z 212.119 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000b-1900000000-26556f97071eda338d9f PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 94.1667 67989.5 282 106.1667 44276.1 184 119.1667 39126.7 162 120.1667 19025.3 79 168.0833 27643.7 115 185.1667 121927.6 506 195.1667 240731.6 999 //