ACCESSION: MSBNK-Keio_Univ-KO003198
RECORD_TITLE: Isatin; 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 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 20 V

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

PK$SPLASH: splash10-01ot-6900000000-e172235ae1d7d5980b78
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.100 39604.0 72
  69.100 94059.5 171
  70.700 94059.5 171
  72.600 9901.0 18
  73.900 44554.5 81
  80.000 14851.5 27
  85.000 133663.5 243
  86.700 19802.0 36
  88.100 84158.5 153
  89.000 59406.0 108
  94.900 59406.0 108
  98.700 108911.0 198
  99.400 29703.0 54
  113.000 450495.5 819
  129.800 39604.0 72
  130.800 108911.0 198
  148.200 549505.5 999
//