ACCESSION: MSBNK-Keio_Univ-KO003324
RECORD_TITLE: Loperamide; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-014i-0090000000-e5e41346303f41f65688
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  149.400 14851.5 1
  168.300 29703.0 1
  183.100 29703.0 1
  210.000 297030.0 2
  221.100 44554.5 1
  224.400 158416.0 1
  238.200 113861.5 1
  266.500 121683290.0 999
  282.200 19802.0 1
  432.700 207921.0 2
  477.500 8163374.5 67
//