MassBank Record: FIO00453



 Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //