ACCESSION: MSBNK-Fiocruz-FIO00461
RECORD_TITLE: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 243.148900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002f-1690000000-82416f4c3f338eece150
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.096000 9207.000000 175
  87.099100 619.000000 12
  175.086500 43113.000000 819
  176.089600 4113.000000 78
  187.086300 3167.000000 60
  201.101900 656.000000 12
  241.133200 4639.000000 88
  242.137000 690.000000 13
  243.148900 52613.000000 999
  244.152100 6901.000000 131
  245.155000 649.000000 12
  260.175400 2711.000000 51
//