ACCESSION: MSBNK-Fiocruz-FIO00396
RECORD_TITLE: Rebemide; 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] CB170_Rebemide_pos_20eV_CB000064.txt

CH$NAME: Rebemide
CH$COMPOUND_CLASS: unknown
CH$FORMULA: C₁₁H₁₅NO
CH$EXACT_MASS: 177.11536
CH$SMILES: CCN(CC)C(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
CH$LINK: CAS 1696-17-9
CH$LINK: CHEMSPIDER 14786
CH$LINK: PUBCHEM CID:15542
CH$LINK: INCHIKEY JLNGEXDJAQASHD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0051784

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$FOCUSED_ION: BASE_PEAK 105.033500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-0900000000-823b563c8c007bd2f8fa
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  100.075500 1176.000000 26
  105.033500 45444.000000 999
  106.036800 3309.000000 73
  178.122400 22859.000000 503
  179.125600 2630.000000 58
//