MassBank Record: MSBNK-Keio_Univ-KO003200
ACCESSION: MSBNK-Keio_Univ-KO003200
RECORD_TITLE: Isatin; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014l-9100000000-0fb3353ec5204cb4b15c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
42.700 29703.0 400
57.300 34653.5 466
65.300 74257.5 999
66.800 9901.0 133
69.000 39604.0 533
71.100 54455.5 733
77.300 54455.5 733
91.800 39604.0 533
101.900 54455.5 733
//