ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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 3625-06-7
CH$LINK: KEGG D08160
CH$LINK: PUBCHEM CID:4031
CH$LINK: INCHIKEY VYVKHNNGDFVQGA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3891
CH$LINK: COMPTOX DTXSID6023238

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//