ACCESSION: MSBNK-Fiocruz-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
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 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_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$FOCUSED_ION: BASE_PEAK 174.091300
MS$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
//