ACCESSION: MSBNK-Keio_Univ-KO001197
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-7cc1e59d64b0f9fe75c7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.000 9430702.5 66
  73.700 19802.0 1
  90.000 24752.5 1
  91.900 495050.0 3
  103.500 9901.0 1
  118.000 142465489.0 999
  143.900 24752.5 1
  145.700 7613869.0 53
  146.000 52935696.5 371
//