ACCESSION: MSBNK-Keio_Univ-KO003937
RECORD_TITLE: Pentamidine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-0009000000-1499530d0d768e480fd7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  104.800 14851.5 1
  120.800 9901.0 1
  123.900 19802.0 1
  127.100 19802.0 1
  149.100 19802.0 1
  178.800 14851.5 1
  197.000 287129.0 19
  209.100 24752.5 2
  217.600 14851.5 1
  323.300 39604.0 3
  324.200 74257.5 5
  341.600 15480213.5 999
//