ACCESSION: MSBNK-Fiocruz-FIO00453
RECORD_TITLE: Pentamidine; 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] CB201_Pentamidine_pos_40eV_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 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$FOCUSED_ION: BASE_PEAK 137.071500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dr-0900000000-d135e9c44dbf5da10735
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  120.045100 10796.000000 880
  121.048700 1077.000000 88
  132.044900 913.000000 74
  136.063700 496.000000 40
  137.071500 12258.000000 999
  138.074400 914.000000 74
  147.092000 215.000000 18
  148.099900 752.000000 61
  149.071300 2118.000000 173
  150.075400 159.000000 13
  163.086000 224.000000 18
  188.107100 431.000000 35
  205.133700 641.000000 52
  324.170800 2434.000000 198
  325.174300 612.000000 50
//