ACCESSION: MSBNK-UFZ-WANA240825AF82PH
RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-02t9-0900000000-6a1a76a8a7069fcba5a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.41
  57.0697 C4H9+ 1 57.0699 -2.73
  91.0543 C7H7+ 1 91.0542 0.94
  93.0701 C7H9+ 1 93.0699 2.54
  105.07 C8H9+ 1 105.0699 0.94
  117.07 C9H9+ 1 117.0699 0.85
  118.0779 C9H10+ 1 118.0777 1.42
  128.0623 C10H8+ 1 128.0621 2.18
  131.086 C10H11+ 1 131.0855 3.53
  132.0935 C10H12+ 1 132.0934 0.97
  133.1014 C10H13+ 1 133.1012 1.42
  141.0699 C11H9+ 1 141.0699 0.33
  146.0728 C10H10O+ 1 146.0726 1.19
  151.0544 C12H7+ 1 151.0542 1.17
  152.0622 C12H8+ 1 152.0621 1.15
  161.0963 C11H13O+ 1 161.0961 1.28
  165.0701 C13H9+ 1 165.0699 1.12
  166.0778 C13H10+ 1 166.0777 0.66
  167.0857 C13H11+ 1 167.0855 0.93
  169.0653 C12H9O+ 1 169.0648 3.24
  173.0965 C12H13O+ 1 173.0961 2.12
  188.1197 C13H16O+ 1 188.1196 0.93
  203.1432 C14H19O+ 1 203.143 0.65
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.054 1716.7 6
  57.0697 1122.5 4
  91.0543 19991.9 80
  93.0701 1623.5 6
  105.07 27830 112
  117.07 3797.7 15
  118.0779 24161.4 97
  128.0623 2697.3 10
  131.086 3618 14
  132.0935 12892.7 52
  133.1014 4612.8 18
  141.0699 4391.3 17
  146.0728 49267.9 198
  151.0544 3477.1 14
  152.0622 116509 470
  161.0963 247398.4 999
  165.0701 109762.2 443
  166.0778 38101.6 153
  167.0857 101891.3 411
  169.0653 1853.5 7
  173.0965 8599.3 34
  188.1197 10203.6 41
  203.1432 11383.2 45
//