ACCESSION: MSBNK-Fiocruz-FIO00514
RECORD_TITLE: Isatin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 102.033900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fc0-7900000000-b2e65fbe547a142b1b3e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.038700 400.000000 85
  74.015100 358.000000 76
  75.023200 2873.000000 612
  76.018600 1435.000000 306
  77.038800 929.000000 198
  90.033900 497.000000 106
  91.041700 333.000000 71
  92.049600 1017.000000 217
  95.049300 709.000000 151
  100.018500 184.000000 39
  102.033900 4688.000000 999
  103.037300 344.000000 73
  105.044900 1458.000000 311
  106.048100 110.000000 23
  120.044400 551.000000 117
  130.040000 2971.000000 633
  131.043200 284.000000 61
//