ACCESSION: MSBNK-Athens_Univ-AU274406
RECORD_TITLE: Mebeverine; LC-ESI-QTOF; MS2; CE: Ramp 24.2-36.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.2-36.3 eV
AC$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 6.666 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$FOCUSED_ION: BASE_PEAK 430.2592
MS$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$SPLASH: splash10-006t-0900200000-1c0760897a5e16af4c6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.72
  93.07 C7H9+ 1 93.0699 1.83
  100.1124 C6H14N+ 1 100.1121 3.71
  109.0657 C7H9O+ 1 109.0648 8.65
  121.0651 C8H9O+ 1 121.0648 2.76
  122.0683 C7[13]CH9O+ 1 122.0687 -3.53
  149.096 C10H13O+ 1 149.0961 -0.66
  150.099 C9[13]CH13O+ 1 150.1 -6.82
  151.1018 C8[13]C2H13O+ 1 151.1033 -9.93
  165.0537 C9H9O3+ 2 165.0546 -5.37
  248.2013 C16H26NO+ 2 248.2009 1.61
  282.1701 C15H24NO4+ 1 282.17 0.57
  430.2591 C25H36NO5+ 1 430.2588 0.72
  431.2626 C24[13]CH36NO5+ 1 431.2627 -0.2
  432.2655 C23[13]C2H36NO5+ 1 432.2661 -1.25
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0544 24396 16
  93.07 12708 8
  100.1124 63068 43
  109.0657 11012 7
  121.0651 1053648 733
  122.0683 72920 50
  149.096 1435964 999
  150.099 206520 143
  151.1018 8776 6
  165.0537 46008 32
  248.2013 9648 6
  282.1701 7368 5
  430.2591 512484 356
  431.2626 184844 128
  432.2655 25072 17
//