MassBank Record: SMI00172



 Nitrin; LC-APCI-ITFT; MS2; CE:90 HCD; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00172
RECORD_TITLE: Nitrin; LC-APCI-ITFT; MS2; CE:90 HCD;
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 7500 AC$CHROMATOGRAPHY: RETENTION_TIME 9.06 min
MS$FOCUSED_ION: PRECURSOR_M/Z 212.119 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kf-9600000000-de49cfbce5a3c9b5ddf2 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 65.0378 1806264.1 680 66.0456 98679 37 77.0379 149879.5 56 79.0535 86911.4 33 80.0487 170474.8 64 92.0489 2586442.3 973 93.0567 2654323.8 999 94.0643 243574.8 92 103.0411 69596.3 26 104.0488 83213.1 31 106.0646 1543351 581 107.0598 109976.6 41 108.0439 975240.3 367 108.0678 168491.7 63 119.0600 693846.9 261 120.0678 588476.4 221 121.0756 173079.9 65 167.0729 743626.4 280 168.0810 358351 135 195.0917 218278.2 82 //

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