ACCESSION: MSBNK-CASMI_2012-SMI00171
RECORD_TITLE: Nitrin; LC-APCI-ITFT; MS2; CE:35 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 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
//