MassBank Record: KO001200

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Isatin; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001200
RECORD_TITLE: Isatin; LC-ESI-QQ; MS2; CE:50 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: 147.032029999999991787262842990458011627197265625
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: COMPTOX DTXSID3038694
CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N
CH$LINK: KEGG C11129
CH$LINK: NIKKAJI J4.342G
CH$LINK: PUBCHEM SID:13311

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 50 V

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

PK$SPLASH: splash10-0006-9000000000-5f853d2ccc4bbe2b3a89
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  41.000 39604.0 2
  42.200 20351505.5 999
  90.300 49505.0 2
//