ACCESSION: MSBNK-Athens_Univ-AU274401
RECORD_TITLE: Mebeverine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.698 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$FOCUSED_ION: BASE_PEAK 430.2601
MS$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$SPLASH: splash10-001i-0000900000-0400cbc3271272e5f4a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0948 C10H13O+ 1 149.0961 -8.36
  430.2605 C25H36NO5+ 1 430.2588 3.94
  431.2626 C24[13]CH36NO5+ 1 431.2627 -0.13
  432.2655 C23[13]C2H36NO5+ 1 432.2661 -1.25
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  149.0948 31536 12
  430.2605 2483908 999
  431.2626 1103352 443
  432.2655 121432 48
//