ACCESSION: MSBNK-Athens_Univ-AU228906
RECORD_TITLE: Metoclopramide; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.4 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2289

CH$NAME: Metoclopramide
CH$NAME: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂ClN₃O₂
CH$EXACT_MASS: 299.1400546
CH$SMILES: CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Cl
CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
CH$LINK: CAS 364-62-5
CH$LINK: CHEBI 107736
CH$LINK: KEGG D00726
CH$LINK: PUBCHEM CID:4168
CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4024
CH$LINK: COMPTOX DTXSID6045169

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.6-32.4 eV
AC$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 4.242 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$FOCUSED_ION: BASE_PEAK 300.147
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-004i-0490000000-2f9b8ef30867aac8a41a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.9965 C9HO2+ 2 140.9971 -4.57
  156.0197 C8H2N3O+ 3 156.0192 3.1
  168.0073 C10H2NO2+ 2 168.008 -4.28
  183.031 C11H5NO2+ 2 183.0315 -2.79
  184.015 C8H7ClNO2+ 3 184.016 -5.2
  185.0197 C7[13]CH7ClNO2+ 1 185.0199 -0.87
  186.0121 C8H7[37]ClNO2+ 1 186.0136 -8.12
  212.0339 C9H9ClN2O2+ 2 212.0347 -3.75
  213.037 C8[13]CH9ClN2O2+ 1 213.0386 -7.69
  214.0309 C9H9[37]ClN2O2+ 1 214.0323 -6.39
  227.0578 C10H12ClN2O2+ 1 227.0582 -1.86
  228.0608 C9[13]CH12ClN2O2+ 1 228.0621 -5.79
  229.0548 C10H12[37]ClN2O2+ 1 229.0558 -4.11
  230.0573 C13H11ClN2+ 1 230.0605 -13.81
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  140.9965 13680 6
  156.0197 13180 5
  168.0073 12888 5
  183.031 179652 79
  184.015 1051720 465
  185.0197 58020 25
  186.0121 255364 113
  212.0339 140676 62
  213.037 14120 6
  214.0309 37376 16
  227.0578 2256000 999
  228.0608 175620 77
  229.0548 558456 247
  230.0573 23808 10
//