ACCESSION: MSBNK-Keio_Univ-KO009180
RECORD_TITLE: Pentamidine; LC-ESI-IT; MS3; m/z: 341/324; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009179

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 341/324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00dr-0903000000-140ddf0bc9583ef7ea2b
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  88.2 71.32 2
  89.1 39.82 1
  91.2 13.77 1
  92.1 289.84 6
  93.0 175.10 4
  94.1 26.23 1
  102.1 39.50 1
  104.1 197.65 4
  108.0 15.05 1
  109.1 16.46 1
  111.1 66.00 1
  116.0 7.50 1
  118.1 68.96 2
  119.2 46.46 1
  120.0 45814.25 999
  121.0 88.23 2
  121.7 41.18 1
  122.3 17.05 1
  122.9 6.55 1
  128.1 5.91 1
  132.0 879.15 19
  133.0 5.50 1
  136.0 18.64 1
  137.1 10262.34 224
  138.1 85.64 2
  142.9 5.41 1
  146.1 265.97 6
  147.0 76.50 2
  148.1 6.18 1
  149.0 594.17 13
  150.4 8.14 1
  157.9 13.46 1
  160.1 87.64 2
  161.1 112.10 2
  163.0 111.64 2
  168.1 12.27 1
  171.1 10.14 1
  187.2 30.23 1
  188.1 30144.56 657
  188.8 8.46 1
  205.1 705.46 15
  206.0 12.68 1
  213.1 21.68 1
  216.9 52.41 1
  251.1 22.41 1
  306.4 422.44 9
  307.2 18530.35 404
  307.8 11.87 1
  309.1 3.00 1
  312.9 12.82 1
  324.3 840.47 18
  325.2 2223.15 48
  326.3 1909.54 42
  327.4 1145.94 25
  328.6 1023.25 22
  329.9 652.50 14
  330.9 496.44 11
  332.0 424.12 9
  333.0 606.90 13
  333.8 57.69 1
  334.5 325.43 7
  335.6 168.47 4
  336.6 233.52 5
  337.3 136.46 3
  338.1 232.34 5
  339.0 219.92 5
  339.6 7.45 1
  340.7 158.37 3
  341.5 165.87 4
  342.6 141.33 3
  343.5 34.32 1
  344.6 93.28 2
  345.6 59.14 1
  346.4 72.73 2
  347.2 55.19 1
  348.4 77.23 2
  349.7 34.37 1
  351.3 43.05 1
  351.9 4.64 1
  353.2 200.92 4
  354.4 136.65 3
  355.1 1631.38 36
  355.7 38.91 1
  367.2 8.23 1
  368.1 6.91 1
  380.0 14.95 1
  389.9 51.00 1
//