MassBank Record: FIO00339



 Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //