MassBank Record: MSBNK-Keio_Univ-KO001198
ACCESSION: MSBNK-Keio_Univ-KO001198
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9200000000-7222eca5f15462cb52d6
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
42.000 33668350.5 999
89.900 207921.0 6
92.300 39604.0 1
117.400 163366.5 5
118.100 8905949.5 264
146.000 777228.5 23
//