ACCESSION: MSBNK-CASMI_2016-SM848903
RECORD_TITLE: Ioperamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8489

CH$NAME: Ioperamide
CH$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$EXACT_MASS: 476.22306
CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.808 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 477.23
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-016r-0090300000-e11942e343a28799a5ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.77
  91.0544 C7H7+ 1 91.0542 1.59
  115.0542 C9H7+ 1 115.0542 0.14
  167.0856 C13H11+ 1 167.0855 0.5
  178.0775 C14H10+ 1 178.0777 -0.94
  193.1012 C15H13+ 1 193.1012 0.28
  210.1277 C15H16N+ 1 210.1277 -0.18
  223.099 C15H13NO+ 2 223.0992 -0.79
  224.0837 C12H15ClNO+ 2 224.0837 0.36
  238.1226 C16H16NO+ 2 238.1226 -0.01
  266.1539 C18H20NO+ 2 266.1539 0
  477.2306 C29H34ClN2O2+ 1 477.2303 0.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  72.0444 14412928 56
  91.0544 419471.2 1
  115.0542 3240068.8 12
  167.0856 1223754.5 4
  178.0775 967691 3
  193.1012 1602135 6
  210.1277 70368952 274
  223.099 788385.6 3
  224.0837 556838.9 2
  238.1226 8371889.5 32
  266.1539 256098272 999
  477.2306 142686784 556
//