ACCESSION: MSBNK-Athens_Univ-AU274404
RECORD_TITLE: Mebeverine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2744

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$EXACT_MASS: 429.2515232
CH$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$LINK: CHEBI 91514
CH$LINK: KEGG D08160
CH$LINK: PUBCHEM CID:4031
CH$LINK: INCHIKEY VYVKHNNGDFVQGA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3891
CH$LINK: COMPTOX DTXSID6023238

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.672 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 430.2593
MS$FOCUSED_ION: PRECURSOR_M/Z 430.2588
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-006t-0900000000-137d6a9e2c7dd397d3c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0642 C8H9O+ 1 121.0648 -4.62
  122.0676 C7[13]CH9O+ 1 122.0687 -8.99
  134.0714 C9H10O+ 1 134.0726 -9.35
  149.0952 C10H13O+ 1 149.0961 -5.71
  150.0985 C9[13]CH13O+ 1 150.1 -10.23
  165.0535 C9H9O3+ 2 165.0546 -6.7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  121.0642 1588948 784
  122.0676 134816 66
  134.0714 23508 11
  149.0952 2024416 999
  150.0985 189516 93
  165.0535 101712 50
//