ACCESSION: MSBNK-Fiocruz-FIO00462
RECORD_TITLE: Primaquine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 175.086400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0920000000-65f7b4135f0db6eee15e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  86.095700 5867.000000 107
  132.068100 832.000000 15
  160.063100 1687.000000 31
  174.078500 4832.000000 88
  175.086400 54860.000000 999
  176.089500 4805.000000 87
  187.086300 8850.000000 161
  188.089700 995.000000 18
  201.101800 1193.000000 22
  241.133200 6294.000000 115
  242.136500 883.000000 16
  243.148800 8171.000000 149
  244.152200 1330.000000 24
//