ACCESSION: KO003199
RECORD_TITLE: Isatin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0g5d-9600000000-3abf3b0049a56410c636
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.800 29703.0 333
  69.100 64356.5 722
  70.300 39604.0 444
  71.900 39604.0 444
  84.800 59406.0 666
  87.700 24752.5 278
  91.900 89109.0 999
  102.300 79208.0 888
  112.500 24752.5 278
  120.200 39604.0 444
  130.400 39604.0 444
  148.000 69307.0 777
//