ACCESSION: MSBNK-RIKEN-PR100509
RECORD_TITLE: Indole-3-carboxyaldehyde; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 144.04496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-0900000000-c9a64e9031a8d467a02b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.9998 9.221 75
  114.0349 18.51 151
  115.0420 114.7 935
  116.0507 26.71 218
  117.0346 6.507 53
  126.0354 35.91 293
  142.0314 11.42 93
  144.0450 122.5 999
//