ACCESSION: UF013613
RECORD_TITLE: 1H-Benz[g]indole; APCI-ITFT; MS2; CE: 150; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 136
CH$NAME: 1H-Benz[g]indole
CH$NAME: 1H-benz[g]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8N
CH$EXACT_MASS: 166.0657
CH$SMILES: c3ccc2c1c(ccn1)ccc2c3
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: CAS 233-34-1
CH$LINK: PUBCHEM CID:98617
CH$LINK: INCHIKEY HIYWOHBEPVGIQN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 89061
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 237.07874
MS$FOCUSED_ION: PRECURSOR_M/Z 167.07295
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0387 1911.4 3
  88.0311 2971.3 5
  89.0389 6072.8 10
  90.0467 2904.5 5
  113.039 13385.2 23
  114.0468 13493.2 24
  115.0547 10707.6 19
  116.05 2446.5 4
  132.0574 7919.3 14
  138.0471 1955.9 3
  139.0547 558919.9 999
  140.0499 49346.4 88
  140.0625 25169 44
  152.0626 2267.2 4
  164.0501 4164.3 7
  165.058 2783.4 4
  166.0657 113843.5 203
  167.0735 8224.1 14
