ACCESSION: UF022906
RECORD_TITLE: Indole; APCI-ITFT; MS2; CE: 30; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: 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 229
CH$NAME: Indole
CH$NAME: IND
CH$NAME: 1H-indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H7N
CH$EXACT_MASS: 117.05785
CH$SMILES: N1C=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
CH$LINK: CAS 120-72-9
CH$LINK: CHEBI 16881
CH$LINK: HMDB HMDB00738
CH$LINK: KEGG C00463
CH$LINK: PUBCHEM CID:798
CH$LINK: INCHIKEY SIKJAQJRHWYJAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 776
AC$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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 118.06485
MS$FOCUSED_ION: PRECURSOR_M/Z 118.06513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  118.065 375012.5 999
