MassBank Record: SM849302



 Ebastin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM849302
RECORD_TITLE: Ebastin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8493

CH$NAME: Ebastin CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C32H39NO2 CH$EXACT_MASS: 469.29808 CH$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$LINK: KEGG D01478 CH$LINK: PUBCHEM CID:3191 CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3079
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.405 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 470.305 MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0gi0-0930400000-a3b7001dd8bec489cf92 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 0.08 105.0699 C8H9+ 1 105.0699 0.12 146.0727 C10H10O+ 1 146.0726 0.59 152.0621 C12H8+ 1 152.0621 0 161.0961 C11H13O+ 1 161.0961 -0.02 165.0699 C13H9+ 1 165.0699 0.37 166.0778 C13H10+ 1 166.0777 0.39 167.0855 C13H11+ 1 167.0855 0.14 169.0647 C12H9O+ 1 169.0648 -0.49 173.0963 C12H13O+ 1 173.0961 1.11 188.1196 C13H16O+ 1 188.1196 0.16 203.1431 C14H19O+ 1 203.143 0.37 284.2014 C19H26NO+ 1 284.2009 1.74 302.2116 C19H28NO2+ 1 302.2115 0.44 470.3057 C32H40NO2+ 1 470.3054 0.66 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 91.0542 479280.5 2 105.0699 503830.1 2 146.0727 1541264.6 7 152.0621 9501873 45 161.0961 68866760 329 165.0699 11606901 55 166.0778 4347992 20 167.0855 208976768 999 169.0647 283909 1 173.0963 363882.5 1 188.1196 3116539 14 203.1431 116451264 556 284.2014 440377.5 2 302.2116 2872738.5 13 470.3057 158010496 755 //