ACCESSION: MSBNK-Keio_Univ-KO003205
RECORD_TITLE: 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-014i-4900000000-3e3f0478af07473aa142
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.700 34653.5 117
  69.300 24752.5 83
  70.300 14851.5 50
  77.800 19802.0 67
  84.500 19802.0 67
  89.200 24752.5 83
  90.000 74257.5 250
  95.400 19802.0 67
  102.500 54455.5 183
  117.100 297030.0 999
  130.000 84158.5 283
//