ACCESSION: MSBNK-UFZ-WANA058013D9F1PH
RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 476.223055976
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.768 min

MS$FOCUSED_ION: BASE_PEAK 477.2301
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8067036
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-014i-0090000000-237aa4e3fdfdb90367b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.63
  115.0541 C9H7+ 1 115.0542 -1.01
  167.0853 C13H11+ 1 167.0855 -1.06
  193.1012 C15H13+ 1 193.1012 0.14
  206.0729 C15H10O+ 2 206.0726 1.35
  210.1275 C15H16N+ 1 210.1277 -0.98
  224.0835 C12H15ClNO+ 2 224.0837 -0.79
  238.1223 C16H16NO+ 2 238.1226 -1.25
  266.1536 C18H20NO+ 2 266.1539 -1.1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0442 36951.2 37
  115.0541 1900 1
  167.0853 1886.9 1
  193.1012 5986.5 6
  206.0729 1593.3 1
  210.1275 198302.9 200
  224.0835 3336.8 3
  238.1223 35456.2 35
  266.1536 987665.3 999
//