ACCESSION: MSBNK-UFZ-WANA2408237762PH
RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-03xr-0900000000-2d8fcb6515ef6a161d1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.89
  57.0697 C4H9+ 1 57.0699 -2.73
  91.0542 C7H7+ 1 91.0542 -0.32
  93.0696 C7H9+ 1 93.0699 -2.87
  105.0698 C8H9+ 1 105.0699 -0.3
  117.07 C9H9+ 1 117.0699 1.3
  118.0777 C9H10+ 1 118.0777 -0.2
  128.062 C10H8+ 1 128.0621 -0.09
  131.0854 C10H11+ 1 131.0855 -0.78
  132.0933 C10H12+ 1 132.0934 -0.54
  133.1012 C10H13+ 1 133.1012 -0.07
  141.0697 C11H9+ 1 141.0699 -1.4
  146.0726 C10H10O+ 1 146.0726 -0.06
  151.0541 C12H7+ 1 151.0542 -1.15
  152.062 C12H8+ 1 152.0621 -0.15
  161.0961 C11H13O+ 1 161.0961 -0.04
  165.0698 C13H9+ 1 165.0699 -0.18
  166.0776 C13H10+ 1 166.0777 -0.63
  167.0854 C13H11+ 1 167.0855 -0.53
  169.0647 C12H9O+ 1 169.0648 -0.55
  173.096 C12H13O+ 1 173.0961 -0.53
  188.1195 C13H16O+ 1 188.1196 -0.36
  203.1429 C14H19O+ 1 203.143 -0.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.054 1597 3
  57.0697 1962.2 4
  91.0542 13916.2 31
  93.0696 1955.2 4
  105.0698 20870 46
  117.07 2587 5
  118.0777 12548.5 28
  128.062 1594 3
  131.0854 2815.7 6
  132.0933 12473.7 27
  133.1012 3828.6 8
  141.0697 2594.2 5
  146.0726 50444.3 113
  151.0541 3989.2 8
  152.062 117358.9 263
  161.0961 445251 999
  165.0698 107451.7 241
  166.0776 45094 101
  167.0854 270328.5 606
  169.0647 2431.1 5
  173.096 8431.6 18
  188.1195 23138.9 51
  203.1429 54067.3 121
//