ACCESSION: MSBNK-Keio_Univ-KO003197
RECORD_TITLE: Isatin; 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 I019

CH$NAME: Isatin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₅NO₂
CH$EXACT_MASS: 147.03203
CH$SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2
CH$IUPAC: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
CH$LINK: CAS 91-56-5
CH$LINK: CHEBI 27539
CH$LINK: CHEMPDB ISN
CH$LINK: KEGG C11129
CH$LINK: NIKKAJI J4.342G
CH$LINK: PUBCHEM SID:13311
CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3038694

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$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001j-0900000000-6129e468197154787423
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.900 29703.0 14
  69.200 49505.0 24
  71.100 24752.5 12
  79.900 44554.5 22
  85.100 49505.0 24
  88.300 89109.0 43
  88.800 14851.5 7
  95.000 34653.5 17
  99.000 193069.5 94
  101.600 79208.0 38
  102.400 29703.0 14
  113.000 767327.5 372
  116.200 262376.5 127
  129.800 108911.0 53
  131.200 2059408.0 999
  148.000 1579209.5 766
//