ACCESSION: MSBNK-Fiocruz-FIO00337
RECORD_TITLE: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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] CB143_Oxamniquine_pos_10eV_CB000053.txt

CH$NAME: Oxamniquine
CH$COMPOUND_CLASS: Non-Natural Product; Drug
CH$FORMULA: C₁₄H₂₁N₃O₃
CH$EXACT_MASS: 279.15829
CH$SMILES: CC(C)NCC(C2)Nc(c1)c(C2)cc(CO)c([N+1]([O-1])=O)1
CH$IUPAC: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
CH$LINK: CAS 21738-42-1
CH$LINK: KEGG D00460
CH$LINK: NIKKAJI J11.157K
CH$LINK: PUBCHEM 7847526
CH$LINK: INCHIKEY XCGYUJZMCCFSRP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023398

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 10 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$FOCUSED_ION: BASE_PEAK 280.165800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0090000000-cbc05dcd3c76cb5e6dbc
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  221.092000 28861.000000 114
  222.095100 2740.000000 11
  280.165800 252193.000000 999
  281.168800 32133.000000 127
  282.170900 3651.000000 14
//