ACCESSION: MSBNK-CASMI_2012-SMI00142
RECORD_TITLE: 1H-Benzo[g]indole; LC-APCI-ITFT; MS2; CE:180 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 HCD
AC$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$SPLASH: splash10-014r-0900000000-31a6ad669b81c181755a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.0222 22240.8 24
  65.0379 28702.5 31
  89.0380 121120.6 131
  91.0536 71137.9 77
  102.0458 22335.9 24
  113.0381 23906.1 26
  115.0536 923192.8 999
  139.0537 746866.9 808
  140.0489 46066.3 50
  140.0570 120025.6 130
  140.0614 93734.9 101
  141.0693 41791.7 45
  166.0647 138395.8 150
  167.0725 62028 67
//