ACCESSION: MSBNK-Fiocruz-FIO00460
RECORD_TITLE: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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] CB203_Primaquine_pos_10eV_CB000073.txt

CH$NAME: Primaquine
CH$COMPOUND_CLASS: Non-Natural Product; drug
CH$FORMULA: C₁₅H₂₁N₃O
CH$EXACT_MASS: 259.16846
CH$SMILES: NCCCC(C)Nc(c1)c(n2)c(ccc2)cc(OC)1
CH$IUPAC: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
CH$LINK: CAS 90-34-6
CH$LINK: KEGG D08420
CH$LINK: NIKKAJI J4.316H
CH$LINK: PUBCHEM 96025106
CH$LINK: INCHIKEY INDBQLZJXZLFIT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8023509

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 10 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$FOCUSED_ION: BASE_PEAK 260.175600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0190000000-32ab0ba382901a73b1c0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  86.096100 5289.000000 46
  175.086400 21471.000000 188
  176.090200 2319.000000 20
  243.149000 44098.000000 385
  244.152000 5943.000000 52
  260.175600 114376.000000 999
  261.178600 17094.000000 149
  262.181400 1521.000000 13
//