ACCESSION: MSBNK-HBM4EU-HB002567
RECORD_TITLE: Metoclopramide; LC-ESI-QTOF; MS2; CE: 45 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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$INSTRUMENT: 6628 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

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

PK$SPLASH: splash10-02c6-2900000000-b9d98157f2cd8f8c23fb
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  63.0224 30173 153
  65.0376 9939.2 50
  78.0331 114153.9 577
  90.0329 92221.5 467
  93.0561 27668.6 140
  98.9992 17934.6 91
  105.0438 14745.1 75
  113.001 197489.2 999
  120.0418 10538 53
  126.0091 41506.3 210
  128.0239 13395.3 68
  129.0073 12454.5 63
  140.0119 11185.4 57
  140.9955 172757 874
  148.0619 18485.4 94
  154.0039 11496.4 58
  156.018 29979.8 152
  168.0055 108961.7 551
  168.9906 45070.6 228
  169.9977 16648.7 84
  183.029 24608.5 124
  184.0133 158673.9 803
  212.0316 34417 174
//