ACCESSION: MSBNK-Fiocruz-FIO00464
RECORD_TITLE: Primaquine; 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] CB203_Primaquine_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 132.068500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-b2c7e131a6a25d115853
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  86.095500 1727.000000 55
  117.057500 560.000000 18
  130.065300 495.000000 16
  131.060600 3342.000000 107
  132.068500 31115.000000 999
  133.071700 2430.000000 78
  143.060500 895.000000 29
  144.068400 7995.000000 257
  145.075600 3987.000000 128
  146.079500 370.000000 12
  157.076100 468.000000 15
  158.083800 583.000000 19
  159.067900 1425.000000 46
  160.063300 9176.000000 295
  161.066500 761.000000 24
  172.063000 1789.000000 57
  173.070000 606.000000 19
  174.078600 1708.000000 55
  175.086500 12765.000000 410
  176.089700 1295.000000 42
  186.078500 767.000000 25
  187.086300 2515.000000 81
  199.086300 373.000000 12
//