ACCESSION: MSBNK-UFZ-WANA2408213166PH
RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 469.298079488
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.355 min

MS$FOCUSED_ION: BASE_PEAK 470.3049
MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9368825
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 3.11.2

PK$SPLASH: splash10-03xr-0910000000-f9fbfb806de2f1f68cc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.42
  105.0696 C8H9+ 1 105.0699 -2.84
  117.0696 C9H9+ 1 117.0699 -2.15
  118.0774 C9H10+ 1 118.0777 -2.33
  128.0619 C10H8+ 1 128.0621 -1.4
  132.0929 C10H12+ 1 132.0934 -3.08
  141.0696 C11H9+ 1 141.0699 -2.16
  146.0722 C10H10O+ 1 146.0726 -2.78
  151.0541 C12H7+ 1 151.0542 -0.65
  152.0616 C12H8+ 1 152.0621 -2.96
  161.0957 C11H13O+ 1 161.0961 -2.69
  165.0694 C13H9+ 1 165.0699 -2.86
  167.085 C13H11+ 1 167.0855 -3.27
  173.0954 C12H13O+ 1 173.0961 -3.79
  188.119 C13H16O+ 1 188.1196 -2.96
  203.1424 C14H19O+ 1 203.143 -3.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0539 8141.5 9
  105.0696 11365.9 12
  117.0696 1572.4 1
  118.0774 5281.6 5
  128.0619 1420.8 1
  132.0929 9335.2 10
  141.0696 2360.1 2
  146.0722 37523.6 41
  151.0541 2289.2 2
  152.0616 98731.1 110
  161.0957 893838.9 999
  165.0694 105293.3 117
  167.085 668328.6 746
  173.0954 7689.8 8
  188.119 50532.4 56
  203.1424 288695.1 322
//