ACCESSION: MSBNK-Keio_Univ-KO009037
RECORD_TITLE: Loperamide; LC-ESI-IT; MS3; m/z: 477/266; [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 L047
COMMENT: [MS2] KO009036

CH$NAME: Loperamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₃₃ClN₂O₂
CH$EXACT_MASS: 476.22306
CH$SMILES: C(C3)N(CCC3(O)c(c4)ccc(c4)Cl)CCC(C(N(C)C)=O)(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
CH$LINK: CAS 53179-11-6
CH$LINK: KEGG C07080
CH$LINK: PUBCHEM 9291
CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6045165

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 0.70/0.95

MS$FOCUSED_ION: PRECURSOR_M/Z 477/266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0090000000-02f240c22b93a673845d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  74.2 113.49 1
  89.0 190.30 1
  91.2 1079.48 1
  103.0 420.49 1
  105.1 2154.91 1
  115.1 18563.04 13
  117.1 3133.21 2
  120.2 350.15 1
  121.0 1014.11 1
  131.1 384.34 1
  132.1 2170.52 1
  134.1 2596.82 2
  134.9 174.78 1
  143.1 1181.65 1
  144.0 200.60 1
  145.1 389.33 1
  146.0 418.09 1
  147.1 1654.61 1
  148.0 334.54 1
  160.1 7681.91 5
  161.1 170.35 1
  164.9 457.54 1
  167.0 7699.20 5
  176.1 121.74 1
  178.0 6438.61 4
  179.0 1418.60 1
  180.9 291.28 1
  188.1 128.59 1
  189.1 182.06 1
  193.1 14179.56 10
  194.1 159.85 1
  195.1 1550.13 1
  205.1 238.74 1
  206.0 543.90 1
  207.1 2084.20 1
  208.2 523.07 1
  209.0 205.52 1
  210.1 1454201.24 999
  211.1 1794.56 1
  220.1 1040.01 1
  221.0 1537.35 1
  222.1 7143.85 5
  223.1 9591.07 7
  224.1 260.34 1
  233.1 969.12 1
  235.1 1583.19 1
  236.2 2540.51 2
  237.2 226.34 1
  238.1 239890.41 165
  238.8 342.47 1
  240.0 372.42 1
  242.5 454.66 1
  248.1 365.35 1
  250.2 234.58 1
  266.1 6124.98 4
//