ACCESSION: MSBNK-Keio_Univ-KO001207
RECORD_TITLE: 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:20 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: (Indole-3-yl)acetonitrile
CH$NAME: Indole-3-acetonitrile
CH$NAME: Indol-3-ylacetonitrile
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 155
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-4900000000-69f7e3dfc4f01efba464
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  26.300 1009902.0 246
  59.200 693070.0 169
  66.900 9901.0 2
  72.800 173267.5 42
  79.000 89109.0 22
  84.400 19802.0 5
  95.100 29703.0 7
  96.900 148515.0 36
  109.100 39604.0 10
  111.100 103960.5 25
  112.800 19802.0 5
  122.500 9901.0 2
  155.000 4099014.0 999
//