ACCESSION: MSBNK-Fiocruz-FIO00463
RECORD_TITLE: Primaquine; 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] CB203_Primaquine_pos_40eV_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 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$FOCUSED_ION: BASE_PEAK 175.086600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-17b7474db1209213f689
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  86.095700 2969.000000 74
  132.068500 10135.000000 252
  133.071600 766.000000 19
  143.060600 448.000000 11
  144.068300 3345.000000 83
  145.075700 1927.000000 48
  159.067900 940.000000 23
  160.063300 8956.000000 222
  161.066600 825.000000 20
  172.063100 1312.000000 33
  173.070000 497.000000 12
  174.078700 5184.000000 129
  175.086600 40249.000000 999
  176.089700 3993.000000 99
  186.078700 1089.000000 27
  187.086400 6903.000000 171
  188.089900 733.000000 18
  201.102000 723.000000 18
  241.133400 1702.000000 42
  243.149000 532.000000 13
//