ACCESSION: MSBNK-HBM4EU-HB002000
RECORD_TITLE: Metoclopramide; LC-ESI-QFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2020.02.20
AUTHORS: Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: Flow Injection

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$EXACT_MASS: 299.1401
CH$SMILES: CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
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$LINK: COMPTOX DTXSID6045169
CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4168

AC$INSTRUMENT: Orbitrap Fusion Tribrid Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5
AC$CHROMATOGRAPHY: FLOW_RATE 100 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 300.1474
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-1900000000-a9c3e9921d1d788bb5a3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  72.081 918717.3 17
  78.034 4671208.8 89
  80.0497 855270.2 16
  90.034 20112446.3 381
  91.0418 576134.9 11
  92.0497 2142971 41
  93.0575 8889698.8 169
  98.9998 3787587.7 72
  100.1123 845363.2 16
  105.0449 1986882.9 38
  106.0289 781389.2 15
  108.0446 1635236.6 31
  113.0028 30034055.2 569
  119.0605 971835.7 18
  120.0445 2983433.4 57
  126.0107 11355543.6 215
  127.0185 1094882.9 21
  128.0263 5394947.7 102
  129.0103 4196462.7 80
  140.0137 2268863.8 43
  140.9978 52696872 999
  144.0212 2192031.8 42
  147.0554 940902.6 18
  148.0633 5849510.9 111
  154.0055 5015741 95
  155.0135 625880.7 12
  156.0212 9165514.3 174
  168.0086 35494505.1 673
  168.9925 13210368.1 250
  170.0004 5263310.9 100
  181.0165 1681873.4 32
  182.0243 2261644.4 43
  183.0321 4862656.6 92
  184.0161 37526970.8 711
  187.0032 3844658.4 73
  211.027 1640822.5 31
  212.0348 6490621 123
//