ACCESSION: MSBNK-Fiocruz-FIO00341
RECORD_TITLE: Oxamniquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$SPLASH: splash10-006t-0900000000-9e5d872a8378b48f787f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  103.054300 1035.000000 23
  105.069600 621.000000 14
  106.065400 776.000000 17
  115.054300 1340.000000 30
  116.049900 851.000000 19
  117.057600 8226.000000 181
  118.065100 8313.000000 183
  119.068900 732.000000 16
  120.080800 740.000000 16
  128.062200 629.000000 14
  129.057700 2209.000000 49
  130.065300 12736.000000 281
  131.072800 10088.000000 222
  132.080500 6163.000000 136
  133.077700 890.000000 20
  134.060000 1054.000000 23
  142.065000 1095.000000 24
  143.072900 5048.000000 111
  144.080900 29067.000000 640
  145.088400 25087.000000 553
  146.047900 3651.000000 80
  146.096400 34977.000000 771
  147.099100 2722.000000 60
  148.075500 931.000000 21
  155.060500 978.000000 22
  156.080900 836.000000 18
  157.076400 1460.000000 32
  158.083700 1758.000000 39
  159.091700 9489.000000 209
  160.075800 4423.000000 97
  161.071200 2346.000000 52
  162.091400 1897.000000 42
  163.050300 643.000000 14
  172.075600 729.000000 16
  173.071000 1143.000000 25
  174.091300 45337.000000 999
  175.093400 4524.000000 100
  176.094700 1838.000000 41
  185.070800 711.000000 16
  187.086400 6863.000000 151
  188.089700 668.000000 15
  190.086000 919.000000 20
  191.081800 473.000000 10
  205.060300 537.000000 12
//