ACCESSION: MSBNK-Athens_Univ-AU251205
RECORD_TITLE: Ebastin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.731 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$FOCUSED_ION: BASE_PEAK 470.3051
MS$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$SPLASH: splash10-0i00-0940000000-266ecd9cfb9227cf49da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0713 C10H10O+ 1 146.0726 -9
  152.0609 C12H8+ 1 152.0621 -7.55
  153.0642 C11[13]CH8+ 1 153.066 -11.59
  161.095 C11H13O+ 1 161.0961 -6.48
  162.0983 C10[13]CH13O+ 1 162.1 -10.16
  165.0688 C13H9+ 1 165.0699 -6.4
  166.0754 C13H10+ 1 166.0777 -13.76
  167.0845 C13H11+ 1 167.0855 -6.31
  168.0878 C12[13]CH11+ 1 168.0894 -9.73
  188.1184 C13H16O+ 1 188.1196 -6.33
  203.1423 C14H19O+ 1 203.143 -3.71
  204.1456 C13[13]CH19O+ 1 204.1469 -6.71
  205.1486 C12[13]C2H19O+ 1 205.1503 -8.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  146.0713 38600 21
  152.0609 217456 119
  153.0642 22504 12
  161.095 1241252 681
  162.0983 135660 74
  165.0688 237492 130
  166.0754 80268 44
  167.0845 1716948 941
  168.0878 224492 123
  188.1184 58884 32
  203.1423 1820852 999
  204.1456 182004 99
  205.1486 11376 6
//