ACCESSION: MSBNK-BAFG-CSL23111010165
RECORD_TITLE: Metoclopramide; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Metoclopramide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₂₂ClN₃O₂
CH$EXACT_MASS: 299.1401
CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl
CH$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: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.459 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 300.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-02al-1900000000-abebad99990e7d8ae7f1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0445 3.6 11
  78.0397 30.9 98
  90.0381 64.7 205
  92.0537 8 25
  93.0613 26.8 85
  99.0034 14.3 45
  100.116 4.9 15
  105.0473 7.8 24
  113.0054 122.5 389
  119.0627 4.3 13
  120.0461 11.1 35
  126.0125 58.5 186
  127.0192 5 15
  128.0279 23.6 75
  129.0121 17 54
  140.0142 11.7 37
  140.9988 215.8 686
  147.0546 4.8 15
  148.0644 28.6 90
  154.0068 27.1 86
  156.0219 52.2 166
  168.0089 177.8 565
  168.9928 92.8 295
  170.0007 29.9 95
  181.0157 8.9 28
  182.0246 13.3 42
  183.032 43.5 138
  184.016 314.1 999
  211.0266 8.4 26
  212.0343 77 244
  227.0573 10 31
//