ACCESSION: MSBNK-Fiocruz-FIO00452
RECORD_TITLE: Pentamidine; 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] CB201_Pentamidine_pos_30eV_isCID-10eV_rep000006.txt

CH$NAME: Pentamidine
CH$COMPOUND_CLASS: Non-Natural Product; Drug
CH$FORMULA: C₁₉H₂₄N₄O₂
CH$EXACT_MASS: 340.18993
CH$SMILES: NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
CH$IUPAC: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
CH$LINK: CAS 100-33-4
CH$LINK: KEGG D08333
CH$LINK: NIKKAJI J5.512C
CH$LINK: PUBCHEM 96025020
CH$LINK: INCHIKEY XDRYMKDFEDOLFX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023431

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$FOCUSED_ION: BASE_PEAK 324.170700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0309000000-22a206e2fffa6ce5cf2f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  120.044800 2722.000000 113
  132.044700 593.000000 25
  137.071300 7809.000000 324
  138.074300 575.000000 24
  149.071600 927.000000 38
  188.106500 830.000000 34
  205.133500 671.000000 28
  307.144300 479.000000 20
  324.170700 24107.000000 999
  325.174000 4525.000000 188
  326.177100 522.000000 22
  341.197700 2312.000000 96
  342.200000 418.000000 17
//