ACCESSION: MSBNK-Keio_Univ-KO003326
RECORD_TITLE: Loperamide; LC-ESI-QQ; MS2; CE:50 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 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$LINK: NIKKAJI J10.085D
CH$LINK: PUBCHEM SID:9291
CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6045165

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 477
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-81b85f788d14641430fd
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.200 64356.5 2
  72.100 841585.0 22
  90.900 24752.5 1
  105.100 34653.5 1
  115.100 153465.5 4
  134.300 19802.0 1
  147.000 29703.0 1
  160.400 79208.0 2
  166.400 14851.5 1
  167.000 64356.5 2
  177.300 14851.5 1
  178.000 84158.5 2
  193.600 272277.5 7
  206.400 79208.0 2
  210.100 6757432.5 174
  221.200 34653.5 1
  222.600 29703.0 1
  223.500 99010.0 3
  236.200 64356.5 2
  238.300 1569308.5 41
  266.600 38693108.0 999
//