ACCESSION: MSBNK-CASMI_2012-SMI00172
RECORD_TITLE: Nitrin; LC-APCI-ITFT; MS2; CE:90 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: 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
//