MassBank Record: MSBNK-CASMI_2012-SMI00142
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
//