ACCESSION: MSBNK-Athens_Univ-AU251201
RECORD_TITLE: Ebastin; LC-ESI-QTOF; MS2; CE: 10 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 2512

CH$NAME: Ebastin
CH$NAME: Ebastine
CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₂H₃₉NO₂
CH$EXACT_MASS: 469.2980795
CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
CH$LINK: CAS 90729-43-4
CH$LINK: CHEBI 31528
CH$LINK: KEGG D01478
CH$LINK: PUBCHEM CID:3191
CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3079
CH$LINK: COMPTOX DTXSID6046472

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.756 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$FOCUSED_ION: BASE_PEAK 470.305
MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054
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$SPLASH: splash10-00di-0000900000-0d439b4ef93e5656f1fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0841 C13H11+ 1 167.0855 -8.55
  470.3062 C32H40NO2+ 1 470.3054 1.72
  471.3087 C31[13]CH40NO2+ 1 471.3093 -1.11
  472.312 C30[13]C2H40NO2+ 1 472.3126 -1.24
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  167.0841 23748 9
  470.3062 2430072 999
  471.3087 930432 382
  472.312 122984 50
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