ACCESSION: MSBNK-RIKEN-PR100569
RECORD_TITLE: Indole-3-acetaldehyde; 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$NAME: Indole-3-acetaldehyde
CH$COMPOUND_CLASS: Indole
CH$FORMULA: C₁₀H₉NO
CH$EXACT_MASS: 159.06841
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC=O
CH$IUPAC: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
CH$LINK: CAS 2591-98-2
CH$LINK: KEGG C00637
CH$LINK: KNAPSACK C00000109
CH$LINK: PUBCHEM CID:800
CH$LINK: INCHIKEY WHOOUMGHGSPMGR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90180582

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 158.06061
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a7i-0900000000-3a12e240a01798e6d515
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  128.0500 118.4 519
  130.0656 130.3 571
  158.0606 227.9 999
//