ACCESSION: MSBNK-Keio_Univ-KO003204
RECORD_TITLE: 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I022

CH$NAME: 3-Indoleacetonitrile
CH$NAME: Indol-3-ylacetonitrile
CH$NAME: (Indole-3-yl)acetonitrile
CH$NAME: Indole-3-acetonitrile
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 17566
CH$LINK: KEGG C02938
CH$LINK: NIKKAJI J1.733G
CH$LINK: PUBCHEM SID:5857
CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5061118

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 157
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-016r-7900000000-8ee8a1b5f235ed461d7a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.400 39604.0 100
  58.500 29703.0 75
  63.100 168317.0 425
  68.900 103960.5 262
  69.900 59406.0 150
  76.600 89109.0 225
  78.900 19802.0 50
  79.800 29703.0 75
  82.800 19802.0 50
  89.900 14851.5 37
  117.000 396040.0 999
  129.900 262376.5 662
//