ACCESSION: MSBNK-CASMI_2012-SMI00141
RECORD_TITLE: 1H-Benzo[g]indole; LC-APCI-ITFT; MS2; CE:120 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 14

CH$NAME: 1H-Benzo[g]indole
CH$COMPOUND_CLASS: N/A; Unknown for CASMI
CH$FORMULA: C₁₂H₉N
CH$EXACT_MASS: 167.073
CH$SMILES: C1=CC=C2C(=C1)C=CC3=C2NC=C3
CH$IUPAC: InChI=1S/C12H9N/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8,13H
CH$LINK: PUBCHEM CID:98617
CH$LINK: CHEMSPIDER 89061
CH$LINK: INCHIKEY HIYWOHBEPVGIQN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3075202

AC$INSTRUMENT: LTQ-Orbitrap
AC$INSTRUMENT_TYPE: LC-APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 HCD
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: RETENTION_TIME 22.62 min

MS$FOCUSED_ION: PRECURSOR_M/Z 167.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*

PK$SPLASH: splash10-014l-0900000000-8d1ae42b510442c4e57a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0537 25910.9 24
  115.0537 753776.9 712
  116.0615 11696.7 11
  139.0539 87084.6 82
  140.0573 115415.3 109
  140.0616 161792 153
  141.0652 36663.4 35
  141.0693 957150.1 904
  153.0570 12246.3 12
  166.0648 120074.5 113
  167.0725 1057541.6 999
  168.0760 33788.2 32
  168.0803 94250.2 89
//