ACCESSION: MSBNK-Fiocruz-FIO00338
RECORD_TITLE: Oxamniquine; 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] CB143_Oxamniquine_pos_20eV_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 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$FOCUSED_ION: BASE_PEAK 221.092100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0090000000-13f1262c88faee196444
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  145.088700 2741.000000 14
  160.099500 2975.000000 15
  173.083500 2357.000000 12
  174.091000 2930.000000 15
  176.094400 3214.000000 16
  187.086500 3473.000000 17
  191.081500 4099.000000 21
  193.060700 2219.000000 11
  204.089200 5576.000000 28
  221.092100 199244.000000 999
  222.095200 19040.000000 95
  280.165700 33415.000000 168
  281.168600 4465.000000 22
//