ACCESSION: MSBNK-Keio_Univ-KO003940
RECORD_TITLE: Pentamidine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P209

CH$NAME: Pentamidine
CH$COMPOUND_CLASS: N/A
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$LINK: KEGG C08004
CH$LINK: PUBCHEM SID:10204
CH$LINK: INCHIKEY XDRYMKDFEDOLFX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023431

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 341
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dr-0901000000-7cd36861b140e4e5a6a2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.000 207921.0 109
  112.700 19802.0 10
  120.100 1900992.0 999
  131.700 84158.5 44
  137.100 1668318.5 877
  146.500 34653.5 18
  148.300 14851.5 8
  149.100 193069.5 101
  163.400 24752.5 13
  181.300 9901.0 5
  188.500 79208.0 42
  205.200 59406.0 31
  324.600 450495.5 237
//