ACCESSION: MSBNK-RIKEN-PR100050
RECORD_TITLE: 3-Indoleacetonitrile; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2013.06.04)
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$NAME: 3-Indolylacetonitrile
CH$NAME: Indole-3-acetonitrile
CH$NAME: 3-(Cyanomethyl)indole
CH$NAME: 3-Indoleacetonitrile
CH$COMPOUND_CLASS: Indole
CH$FORMULA: C₁₀H₈N₂
CH$EXACT_MASS: 156.06875
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
CH$IUPAC: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
CH$LINK: CAS 771-51-7
CH$LINK: CHEMSPIDER 312357
CH$LINK: KAPPAVIEW KPC00164
CH$LINK: KEGG C02938
CH$LINK: KNAPSACK C00000107
CH$LINK: PUBCHEM CID:351795
CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5061118

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 157.07657
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-6900000000-8f82445aa403d7f60efb
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  74.9399 3.995 181
  77.0390 2.908 131
  78.0451 2.361 107
  89.0410 7.39 334
  90.0473 15.47 699
  102.0443 2.074 94
  103.0527 2.604 118
  117.0592 22.11 999
  128.0480 2.049 93
  129.0557 3.643 165
  130.0682 5.404 244
  155.0666 2.911 132
  156.0687 4.977 225
//