ACCESSION: MSBNK-Fiocruz-FIO00339
RECORD_TITLE: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$SPLASH: splash10-00di-0950000000-082ec38664b574d25a9c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  117.057400 1252.000000 17
  130.065500 1270.000000 17
  132.080900 1774.000000 24
  144.081000 3904.000000 52
  145.088800 23170.000000 309
  146.096000 8123.000000 108
  147.093500 1175.000000 16
  148.075900 1571.000000 21
  159.091900 6862.000000 91
  160.099500 8658.000000 115
  161.071400 2139.000000 29
  162.091400 1249.000000 17
  163.050400 3795.000000 51
  173.083600 4366.000000 58
  174.091300 31763.000000 423
  175.094400 4043.000000 54
  176.094500 11437.000000 152
  177.097900 1105.000000 15
  185.070900 798.000000 11
  187.086700 18782.000000 250
  188.089700 1878.000000 25
  190.086200 1908.000000 25
  191.081600 9319.000000 124
  192.084600 929.000000 12
  193.060700 2261.000000 30
  203.081500 1320.000000 18
  204.089300 7323.000000 98
  205.092700 794.000000 11
  221.092100 74970.000000 999
  222.095200 6836.000000 91
//