ACCESSION: MSBNK-Athens_Univ-AU228905
RECORD_TITLE: Metoclopramide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.260 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$FOCUSED_ION: BASE_PEAK 300.1474
MS$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$SPLASH: splash10-001i-0910000000-66c6ae92536ee9838fd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0023 C8HO+ 2 113.0022 1.25
  120.0436 C7H6NO+ 2 120.0444 -6.87
  126.0096 C6H5ClN+ 3 126.0105 -6.87
  128.0066 C6H5[37]ClN+ 1 128.0081 -11.91
  128.0251 C6H7ClN+ 4 128.0262 -8.01
  129.0092 C4H4ClN3+ 3 129.0088 2.85
  130.0224 C6H7[37]ClN+ 1 130.0238 -10.67
  140.0124 C9H2NO+ 2 140.0131 -5.13
  140.9967 C6H4ClNO+ 2 140.9976 -6.55
  141.9998 C5[13]CH4ClNO+ 1 142.0015 -11.8
  142.9935 C6H4[37]ClNO+ 1 142.9952 -11.66
  144.0198 C6H7ClNO+ 3 144.0211 -8.51
  146.0169 C6H7[37]ClNO+ 1 146.0187 -12.06
  147.0546 C8H7N2O+ 3 147.0553 -5.01
  148.062 C8H8N2O+ 3 148.0631 -7.26
  154.004 C10H2O2+ 3 154.0049 -5.9
  155.0097 C9[13]CH2O2+ 1 155.0088 5.51
  156.0013 C13+ 1 155.9995 11.87
  156.02 C7H7ClNO+ 3 156.0211 -6.9
  157.0234 C6[13]CH7ClNO+ 1 157.025 -10.21
  158.0169 C7H7[37]ClNO+ 1 158.0187 -10.94
  168.0075 C7H5ClN2O+ 2 168.0085 -5.77
  168.9914 C7H4ClNO2+ 1 168.9925 -6.36
  169.0105 C6[13]CH5ClN2O+ 1 169.0124 -11.39
  170.0027 C7H5[37]ClN2O+ 1 170.0061 -19.87
  170.9883 C7H4[37]ClNO2+ 1 170.9901 -10.67
  171.9963 C10H3ClN+ 2 171.9949 8.31
  181.015 C11H3NO2+ 2 181.0158 -4.33
  182.0228 C11H4NO2+ 2 182.0237 -4.6
  183.0309 C11H5NO2+ 2 183.0315 -2.92
  184.0151 C8H7ClNO2+ 3 184.016 -4.73
  185.0194 C7[13]CH7ClNO2+ 1 185.0199 -2.73
  186.0121 C8H7[37]ClNO2+ 1 186.0136 -8.05
  187.002 C10H4ClN2+ 2 187.0058 -20.16
  188.0049 C11H5ClO+ 3 188.0023 13.81
  188.9989 C10H4[37]ClN2+ 1 189.0034 -23.46
  211.0261 C9H8ClN2O2+ 2 211.0269 -3.82
  212.0339 C9H9ClN2O2+ 2 212.0347 -3.79
  213.0366 C8[13]CH9ClN2O2+ 1 213.0386 -9.25
  214.031 C9H9[37]ClN2O2+ 1 214.0323 -6.22
  227.0573 C10H12ClN2O2+ 1 227.0582 -4.05
  228.0606 C9[13]CH12ClN2O2+ 1 228.0621 -6.71
  229.0542 C10H12[37]ClN2O2+ 1 229.0558 -6.95
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  113.0023 8264 8
  120.0436 11216 11
  126.0096 40808 42
  128.0066 11232 11
  128.0251 24072 24
  129.0092 13088 13
  130.0224 8008 8
  140.0124 8392 8
  140.9967 243992 253
  141.9998 16600 17
  142.9935 60060 62
  144.0198 13436 13
  146.0169 5156 5
  147.0546 6576 6
  148.062 48028 49
  154.004 35348 36
  155.0097 5848 6
  156.0013 10248 10
  156.02 82336 85
  157.0234 6384 6
  158.0169 20164 20
  168.0075 253408 262
  168.9914 76436 79
  169.0105 16688 17
  170.0027 86872 90
  170.9883 18360 19
  171.9963 9952 10
  181.015 8628 8
  182.0228 22468 23
  183.0309 128464 133
  184.0151 962696 999
  185.0194 60540 62
  186.0121 247988 257
  187.002 57836 60
  188.0049 6296 6
  188.9989 18200 18
  211.0261 17292 17
  212.0339 203172 210
  213.0366 17468 18
  214.031 54964 57
  227.0573 43864 45
  228.0606 5392 5
  229.0542 14548 15
//