MassBank Record: FIO00340



 Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00340
RECORD_TITLE: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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 174.091300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dj-0900000000-781fed8c05ecf56fc5b6 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 117.057600 3968.000000 65 118.064900 2281.000000 37 120.080900 651.000000 11 129.057700 641.000000 10 130.065300 4544.000000 74 131.072500 1747.000000 29 132.080800 3061.000000 50 143.072800 1686.000000 28 144.080900 13345.000000 218 145.088600 30807.000000 503 146.047700 2210.000000 36 146.096300 22161.000000 362 147.097600 1751.000000 29 148.075500 1257.000000 21 157.076500 833.000000 14 158.084000 1031.000000 17 159.091800 10589.000000 173 160.075900 4697.000000 77 161.071400 3209.000000 52 162.091300 2106.000000 34 163.050300 2341.000000 38 173.071500 1816.000000 30 174.091300 61161.000000 999 175.093500 5213.000000 85 176.094400 6777.000000 111 185.070900 1216.000000 20 187.086500 17418.000000 285 188.089700 1616.000000 26 190.086100 1978.000000 32 191.081500 2954.000000 48 204.089200 1217.000000 20 221.091900 6543.000000 107 222.094900 655.000000 11 //