ACCESSION: MSBNK-Keio_Univ-KO003202
RECORD_TITLE: 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0900000000-1d1a4eca72f57a9b927c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  63.100 594060.0 63
  70.700 9901.0 1
  76.800 99010.0 11
  79.700 24752.5 3
  81.100 118812.0 13
  98.800 44554.5 5
  106.700 381188.5 41
  107.400 49505.0 5
  110.900 9901.0 1
  116.100 19802.0 2
  120.800 752476.0 80
  124.900 227723.0 24
  129.800 524753.0 56
  139.100 316832.0 34
  140.200 792080.0 84
  157.100 9371296.5 999
//