MassBank Record: MSBNK-CASMI_2012-SMI00141
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
//