MassBank Record: MSBNK-Keio_Univ-KO003199
ACCESSION: MSBNK-Keio_Univ-KO003199
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0g5d-9600000000-3abf3b0049a56410c636
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
64.800 29703.0 333
69.100 64356.5 722
70.300 39604.0 444
71.900 39604.0 444
84.800 59406.0 666
87.700 24752.5 278
91.900 89109.0 999
102.300 79208.0 888
112.500 24752.5 278
120.200 39604.0 444
130.400 39604.0 444
148.000 69307.0 777
//