MassBank Record: SM852303



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

ACCESSION: SM852303
RECORD_TITLE: Mebeverine; 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 8523

CH$NAME: Mebeverine CH$NAME: 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H35NO5 CH$EXACT_MASS: 429.25152 CH$SMILES: CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1 CH$IUPAC: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 CH$LINK: CAS 7/06/3625 CH$LINK: KEGG D08160 CH$LINK: PUBCHEM CID:4031 CH$LINK: INCHIKEY VYVKHNNGDFVQGA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3891
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 8.687 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 430.2583 MS$FOCUSED_ION: PRECURSOR_M/Z 430.2588 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$SPLASH: splash10-00ea-0900300000-a95ec1fe9eb9355e870d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.57 77.0387 C6H5+ 1 77.0386 1.21 78.0465 C6H6+ 1 78.0464 1.89 91.0542 C7H7+ 1 91.0542 -0.26 93.0698 C7H9+ 1 93.0699 -0.53 94.0412 C6H6O+ 1 94.0413 -1.1 95.0491 C6H7O+ 1 95.0491 -0.61 100.1121 C6H14N+ 1 100.1121 -0.11 106.0411 C7H6O+ 1 106.0413 -2.47 107.0491 C7H7O+ 1 107.0491 -0.37 108.0571 C7H8O+ 1 108.057 1.05 109.0647 C7H9O+ 1 109.0648 -0.42 115.0541 C9H7+ 1 115.0542 -1.05 117.0699 C9H9+ 1 117.0699 0.41 119.0604 C7H7N2+ 1 119.0604 0.07 121.0648 C8H9O+ 1 121.0648 -0.08 134.0727 C9H10O+ 1 134.0726 0.5 149.0961 C10H13O+ 1 149.0961 0.08 165.0546 C9H9O3+ 1 165.0546 0.08 248.2007 C16H26NO+ 1 248.2009 -0.63 430.259 C25H36NO5+ 1 430.2588 0.36 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.0387 292823.4 1 77.0387 251208 1 78.0465 745369.8 3 91.0542 9718254 39 93.0698 4784482 19 94.0412 577270.6 2 95.0491 315385.3 1 100.1121 8238961.5 33 106.0411 506526.2 2 107.0491 818360.1 3 108.0571 1008132.3 4 109.0647 4481720 18 115.0541 644635.9 2 117.0699 1723243.2 6 119.0604 760429.4 3 121.0648 248058304 999 134.0727 1562762.8 6 149.0961 218710992 880 165.0546 6913674 27 248.2007 333305.1 1 430.259 190326944 766 //