MassBank Record: FIO00452



 Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_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 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 //