ACCESSION: MSBNK-Keio_Univ-KO009179
RECORD_TITLE: Pentamidine; LC-ESI-IT; MS2; m/z: 341; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 341
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0009000000-6677c6c06aa266d05ff1
PK$ANNOTATION: m/z struct. num formula mass
  324.2 1 1 C19H22N3O2 324.1712
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  120.0 18770.50 17
  132.0 570.41 1
  137.0 4260.22 4
  146.1 180.44 1
  149.0 743.24 1
  159.1 206.02 1
  161.1 174.21 1
  163.0 59.83 1
  188.1 19689.07 18
  205.1 968.02 1
  268.1 110.41 1
  277.2 35.11 1
  306.4 96.63 1
  307.2 19559.45 18
  308.1 155.78 1
  323.4 98.56 1
  324.2 1080833.13 999
  325.3 5375.47 5
  326.3 2236.64 2
  327.7 1955.44 2
  328.6 846.27 1
  330.4 542.20 1
  331.3 343.35 1
  332.1 716.29 1
  332.8 598.40 1
  333.5 193.81 1
  335.2 290.89 1
  336.0 237.83 1
  337.6 145.10 1
  339.7 78.25 1
  340.4 124.45 1
  341.2 12729.59 12
  343.0 259.16 1
  345.9 76.50 1
  347.4 270.10 1
  348.1 161.15 1
  349.8 366.00 1
  351.0 98.28 1
  352.5 155.53 1
  353.5 245.12 1
  354.6 1045.54 1
  355.3 1645.94 2
  390.0 38.30 1
//