ACCESSION: MSBNK-RIKEN-PR100053
RECORD_TITLE: Indole; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Indole
CH$NAME: 1-Benzazole
CH$NAME: 2,3-Benzpyrrole
CH$NAME: 1-Azaindene
CH$NAME: Ketole
CH$COMPOUND_CLASS: Indole
CH$FORMULA: C₈H₇N
CH$EXACT_MASS: 117.05785
CH$SMILES: C1=CC=C2C(=C1)C=CN2
CH$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: CHEMSPIDER 776
CH$LINK: KAPPAVIEW KPC00614
CH$LINK: KEGG C00463
CH$LINK: KNAPSACK C00001418
CH$LINK: PUBCHEM CID:798
CH$LINK: INCHIKEY SIKJAQJRHWYJAI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020737

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 118.06565
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-e6b11e225744a0d85f71
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
118.0657 9.258 999
118.0949 0.7862 85
//