ACCESSION: MSBNK-UFZ-WANA0580213166PH
RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 9.659 min

MS$FOCUSED_ION: BASE_PEAK 477.2297
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 71125960
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$SPLASH: splash10-03di-0190000000-f824097768250d2d3a92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -4.09
  105.0331 C7H5O+ 1 105.0335 -3.7
  115.0538 C9H7+ 1 115.0542 -3.59
  118.0647 C8H8N+ 1 118.0651 -3.4
  132.0808 C9H10N+ 1 132.0808 0.18
  134.0959 C9H12N+ 1 134.0964 -4.25
  147.0674 C9H9NO+ 1 147.0679 -3.46
  160.1113 C11H14N+ 1 160.1121 -4.75
  165.0695 C13H9+ 1 165.0699 -2.21
  167.085 C13H11+ 1 167.0855 -3.18
  178.0773 C14H10+ 1 178.0777 -2.45
  179.0857 C14H11+ 1 179.0855 0.71
  189.1142 C12H15NO+ 1 189.1148 -3.25
  193.1006 C15H13+ 1 193.1012 -2.76
  195.0798 C14H11O+ 1 195.0804 -3.53
  207.0794 C15H11O+ 1 207.0804 -4.87
  210.127 C15H16N+ 1 210.1277 -3.42
  222.0907 C15H12NO+ 1 222.0913 -2.98
  223.0984 C15H13NO+ 1 223.0992 -3.37
  236.1059 C16H14NO+ 1 236.107 -4.79
  238.1218 C16H16NO+ 1 238.1226 -3.72
  266.153 C18H20NO+ 1 266.1539 -3.41
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  91.0539 161581.4 8
  105.0331 169975 8
  115.0538 1070783.9 54
  118.0647 47302.1 2
  132.0808 48921.8 2
  134.0959 97016.2 4
  147.0674 60016.7 3
  160.1113 105172.6 5
  165.0695 43118.4 2
  167.085 698621.9 35
  178.0773 435378.8 22
  179.0857 74216.8 3
  189.1142 85876.5 4
  193.1006 412242.2 20
  195.0798 54652.3 2
  207.0794 42203.7 2
  210.127 19762718 999
  222.0907 93473.8 4
  223.0984 194634.2 9
  236.1059 97974.2 4
  238.1218 1887748 95
  266.153 5501358 278
//