ACCESSION: MSBNK-Keio_Univ-KO009036
RECORD_TITLE: Loperamide; LC-ESI-IT; MS2; m/z: 477; [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 L047

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-014i-0090000000-1a1a49f09397ad090e82
PK$ANNOTATION: m/z struct. num formula mass
  266.2 1 1 C18H20NO 266.15449
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  134.2 54.75 1
  141.1 348.77 1
  146.0 59.75 1
  152.0 252.48 1
  160.0 37.89 1
  165.1 595.42 1
  167.1 175.45 1
  170.2 341.99 1
  176.1 33.39 1
  178.1 572.00 1
  179.1 250.29 1
  180.1 152.51 1
  181.1 91.09 1
  188.0 87.06 1
  190.9 224.12 1
  193.1 829.58 1
  194.1 794.15 1
  195.1 465.46 1
  203.0 124.00 1
  205.1 190.34 1
  206.0 29.11 1
  207.1 187.52 1
  208.0 254.04 1
  210.1 42005.30 74
  211.1 279.73 1
  220.1 155.70 1
  221.1 31.25 1
  222.2 262.41 1
  223.1 870.74 2
  224.1 278.14 1
  235.1 31.17 1
  236.0 350.28 1
  238.1 6387.76 11
  239.2 35.78 1
  266.2 568783.30 999
  267.1 4528.23 8
  268.2 66.81 1
  432.0 1408.35 2
  459.0 860.60 2
  476.1 49.08 1
  477.0 13528.33 24
  478.0 142.43 1
//