ACCESSION: MSBNK-Fiocruz-FIO00454
RECORD_TITLE: Pentamidine; 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] CB201_Pentamidine_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 120.044700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-d01e29cdf614c3660180
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  108.068600 240.000000 14
  119.061000 252.000000 14
  120.044700 17413.000000 999
  121.047400 1320.000000 76
  130.040000 292.000000 17
  132.044900 831.000000 48
  136.063600 429.000000 25
  137.071200 5570.000000 320
  138.074200 369.000000 21
  147.091700 748.000000 43
  148.099500 847.000000 49
  149.071300 1580.000000 91
  150.075200 193.000000 11
  163.086600 322.000000 18
//