MassBank Record: SM848903



 Ioperamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 3818
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //