ACCESSION: MSBNK-RIKEN-PR100054
RECORD_TITLE: Indole-3-carboxyaldehyde; 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$NAME: Indole-3-carboxyaldehyde
CH$NAME: Indole-3-aldehyde
CH$NAME: 3-Formylindole
CH$NAME: 1H-indole-3-carbaldehyde
CH$NAME: beta-Indolylaldehyde
CH$COMPOUND_CLASS: Indole
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.05276
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
CH$LINK: CAS 487-89-8
CH$LINK: CHEMSPIDER 9838
CH$LINK: KAPPAVIEW KPC00619
CH$LINK: KEGG C08493
CH$LINK: KNAPSACK C00000112
CH$LINK: PUBCHEM CID:10256
CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060069

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$FOCUSED_ION: PRECURSOR_M/Z 146.06056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-3900000000-b8cbcf3139ea5a313666
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0400 84.59 28
  89.0403 82.38 27
  90.0485 108.1 36
  91.0556 1549 509
  117.0590 539.6 177
  118.0652 3040 999
  146.0606 1054 346
//