MassBank Record: SMI00141



 1H-Benzo[g]indole; LC-APCI-ITFT; MS2; CE:120 HCD; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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

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