ACCESSION: MSBNK-BAFG-CSL23111010166
RECORD_TITLE: Metoclopramide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01r6-4900000000-7a794838861f07d2dc41
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  52.0279 2.6 14
  65.0455 6.4 34
  66.0533 2.1 11
  72.9899 8.1 44
  78.0396 118.3 645
  90.0381 54.1 295
  91.0456 5 27
  92.0534 5.8 31
  93.0612 18.8 102
  99.0029 20 109
  100.1154 1.9 10
  105.0482 19.8 108
  113.0053 183 999
  114.012 5.9 32
  119.0618 6 32
  120.0464 5.5 30
  126.0126 13.1 71
  127.0205 7.1 38
  128.027 6.1 33
  129.0117 6.8 37
  139.0055 3.8 20
  140.0145 16.4 89
  140.9986 115.4 629
  142.0078 1.9 10
  147.0574 2.5 13
  148.0637 5.5 30
  153.0225 2.9 15
  154.0072 7.6 41
  156.0215 7.8 42
  168.0091 58 316
  168.9931 19.5 106
  170.0008 7.1 38
  181.0169 4.8 26
  183.0345 2.2 12
  184.0152 18.8 102
  212.0311 1.8 9
//