ACCESSION: MSBNK-Athens_Univ-AU251203
RECORD_TITLE: Ebastin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.736 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$FOCUSED_ION: BASE_PEAK 470.3053
MS$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$SPLASH: splash10-0gi0-0970600000-105f69202bb3182c0089
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0608 C12H8+ 1 152.0621 -8.24
  161.0949 C11H13O+ 1 161.0961 -7.55
  165.0686 C13H9+ 1 165.0699 -7.74
  166.0754 C13H10+ 1 166.0777 -14.08
  167.0845 C13H11+ 1 167.0855 -5.98
  168.0879 C12[13]CH11+ 1 168.0894 -9.36
  169.0909 C11[13]C2H11+ 1 169.0928 -11.03
  203.1425 C14H19O+ 1 203.143 -2.77
  204.1458 C13[13]CH19O+ 1 204.1469 -5.67
  205.1484 C12[13]C2H19O+ 1 205.1503 -9.21
  302.2109 C19H28NO2+ 1 302.2115 -1.76
  470.306 C32H40NO2+ 1 470.3054 1.29
  471.309 C31[13]CH40NO2+ 1 471.3093 -0.6
  472.3122 C30[13]C2H40NO2+ 1 472.3126 -0.87
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  152.0608 29024 13
  161.0949 60712 28
  165.0686 33176 15
  166.0754 11392 5
  167.0845 2136800 999
  168.0879 240592 112
  169.0909 10800 5
  203.1425 1774660 829
  204.1458 199208 93
  205.1484 12316 5
  302.2109 25984 12
  470.306 1299888 607
  471.309 371484 173
  472.3122 51480 24
//