MassBank Record: MSBNK-Keio_Univ-KO003198
ACCESSION: MSBNK-Keio_Univ-KO003198
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01ot-6900000000-e172235ae1d7d5980b78
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
57.100 39604.0 72
69.100 94059.5 171
70.700 94059.5 171
72.600 9901.0 18
73.900 44554.5 81
80.000 14851.5 27
85.000 133663.5 243
86.700 19802.0 36
88.100 84158.5 153
89.000 59406.0 108
94.900 59406.0 108
98.700 108911.0 198
99.400 29703.0 54
113.000 450495.5 819
129.800 39604.0 72
130.800 108911.0 198
148.200 549505.5 999
//