ACCESSION: MSBNK-Athens_Univ-AU228904
RECORD_TITLE: Metoclopramide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.250 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$FOCUSED_ION: BASE_PEAK 300.1475
MS$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-0930000000-ea32370131ce36416469
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.0096 C9H2O+ 4 126.01 -3.63
128.0253 C9H4O+ 4 128.0257 -3.18
140.9967 C6H4ClNO+ 2 140.9976 -6.42
142.9935 C6H4[37]ClNO+ 1 142.9952 -11.96
148.062 C8H8N2O+ 3 148.0631 -7.63
154.0043 C10H2O2+ 3 154.0049 -3.8
156.02 C7H7ClNO+ 3 156.0211 -6.8
158.017 C7H7[37]ClNO+ 1 158.0187 -10.66
168.0076 C7H5ClN2O+ 2 168.0085 -5.6
168.9915 C7H4ClNO2+ 1 168.9925 -5.67
170.0021 C7H5[37]ClN2O+ 1 170.0061 -23.46
170.9886 C7H4[37]ClNO2+ 1 170.9901 -9.07
182.023 C11H4NO2+ 2 182.0237 -3.54
183.0313 C11H5NO2+ 2 183.0315 -1.1
184.0152 C8H7ClNO2+ 3 184.016 -4.21
185.0218 C7[13]CH7ClNO2+ 1 185.0199 10.26
186.0125 C8H7[37]ClNO2+ 1 186.0136 -6.01
187.0022 C13HNO+ 2 187.0053 -16.43
211.0261 C9H8ClN2O2+ 2 211.0269 -3.72
212.0343 C9H9ClN2O2+ 2 212.0347 -2.02
213.0373 C8[13]CH9ClN2O2+ 1 213.0386 -6.11
214.0313 C9H9[37]ClN2O2+ 1 214.0323 -4.7
227.058 C10H12ClN2O2+ 1 227.0582 -0.91
228.0608 C9[13]CH12ClN2O2+ 1 228.0621 -5.54
229.055 C10H12[37]ClN2O2+ 1 229.0558 -3.61
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
126.0096 18052 10
128.0253 12976 7
140.9967 81144 48
142.9935 22652 13
148.062 33312 19
154.0043 17168 10
156.02 63468 37
158.017 15328 9
168.0076 81720 48
168.9915 32348 19
170.0021 34332 20
170.9886 10036 5
182.023 10616 6
183.0313 336140 199
184.0152 1682488 999
185.0218 87240 51
186.0125 403484 239
187.0022 27340 16
211.0261 9928 5
212.0343 384204 228
213.0373 31816 18
214.0313 99852 59
227.058 562864 334
228.0608 46988 27
229.055 139756 82
//
