ACCESSION: MSBNK-Fiocruz-FIO00511
RECORD_TITLE: Isatin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB237_Isatin_pos_20eV_rep000005.txt

CH$NAME: Isatin
CH$COMPOUND_CLASS: Natural Product; Alkaloid
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$LINK: KEGG C11129
CH$LINK: KNAPSACK C00026981
CH$LINK: NIKKAJI J4.342G
CH$LINK: PUBCHEM 13311
CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3038694

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 148.039400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-1900000000-efd2670c6d91416ca123
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  88.076000 1391.000000 12
  92.049600 20277.000000 172
  93.052900 1191.000000 10
  95.049300 1575.000000 13
  105.044900 3285.000000 28
  120.044600 16435.000000 139
  130.029300 23381.000000 198
  131.032600 2197.000000 19
  132.102000 1635.000000 14
  148.039400 117839.000000 999
  149.042600 10521.000000 89
  166.050100 1379.000000 12
//