ACCESSION: MSBNK-BAFG-CSL23111010162
RECORD_TITLE: Metoclopramide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0296-2900000000-c9e121ecb94eea2c158d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0442 5.1 21
  72.9898 5.1 21
  78.0393 81.8 337
  90.0382 82.3 339
  91.0452 4.2 17
  92.0544 7.8 32
  93.061 27.7 114
  99.0033 19.9 82
  100.115 2.6 10
  105.0477 18.6 76
  113.0053 242.1 999
  114.0123 5.2 21
  119.0625 5.3 21
  120.0468 9.9 40
  126.0129 35.6 146
  127.0207 6.5 26
  128.0276 15.9 65
  129.0123 12.7 52
  139.006 3.4 14
  140.0154 20.4 84
  140.9989 229.2 945
  142.0064 2.5 10
  147.0572 4.6 18
  148.0643 14.8 61
  153.023 3.2 13
  154.0059 16.9 69
  156.022 22.2 91
  168.0091 140.7 580
  168.9926 61.3 252
  170.0007 19.6 80
  181.0169 8.9 36
  182.0236 6.8 28
  183.0321 11.4 47
  184.0162 91.5 377
  211.026 6.3 25
  212.0341 15.5 63
//