ACCESSION: MSBNK-Athens_Univ-AU250405
RECORD_TITLE: Loperamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2504

CH$NAME: Loperamide
CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₃₃ClN₂O₂
CH$EXACT_MASS: 476.2230560
CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
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$LINK: CHEBI 6532
CH$LINK: KEGG D08144
CH$LINK: PUBCHEM CID:3955
CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3818
CH$LINK: COMPTOX DTXSID6045165

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.272 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 477.2292
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-02t9-0090000000-437577ae5fcdab330ea8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 2 115.0542 -6.79
  167.0842 C7H16ClO2+ 3 167.0833 4.99
  178.0762 C8H15ClO2+ 3 178.0755 3.83
  193.0999 C9H18ClO2+ 3 193.099 4.62
  210.127 C9H21ClNO2+ 2 210.1255 7
  211.1303 C8[13]CH21ClNO2+ 1 211.1294 4.2
  212.1328 C7[13]C2H21ClNO2+ 1 212.1328 0.03
  238.1218 C16H16NO+ 2 238.1226 -3.42
  239.125 C15[13]CH16NO+ 1 239.1265 -6.26
  266.1539 C18H20NO+ 2 266.1539 -0.12
  267.1567 C17[13]CH20NO+ 1 267.1578 -4.15
  268.1594 C16[13]C2H20NO+ 1 268.1612 -6.53
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  115.0534 15608 6
  167.0842 25696 11
  178.0762 19220 8
  193.0999 36296 15
  210.127 1765676 771
  211.1303 230600 100
  212.1328 12112 5
  238.1218 219948 96
  239.125 29864 13
  266.1539 2287668 999
  267.1567 522092 227
  268.1594 34816 15
//