MassBank Record: SMI00142



 1H-Benzo[g]indole; LC-APCI-ITFT; MS2; CE:180 HCD; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00142
RECORD_TITLE: 1H-Benzo[g]indole; LC-APCI-ITFT; MS2; CE:180 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 HCD AC$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 //

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