ACCESSION: MSBNK-HBM4EU-HB001258
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 175%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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)

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(=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$LINK: CHEBI 107736
CH$LINK: KEGG D00726
CH$LINK: PUBCHEM CID:4168
CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4024

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.760 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1475
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-004i-9300000000-1b5d6964b2a23827a793
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.54
  64.018 C4H2N+ 1 64.0182 -2.31
  65.0383 C5H5+ 1 65.0386 -4.19
  66.0462 C5H6+ 1 66.0464 -2.75
  72.9838 C3H2Cl+ 1 72.984 -1.92
  78.0337 C5H4N+ 1 78.0338 -1.22
  90.0339 C6H4N+ 1 90.0338 0.42
  91.0416 C6H5N+ 1 91.0417 -0.58
  92.0496 C6H6N+ 1 92.0495 1.01
  93.0573 C6H7N+ 1 93.0573 -0.32
  98.9996 C5H4Cl+ 1 98.9996 0.23
  105.0446 C6H5N2+ 1 105.0447 -1.35
  113.0027 C5H4ClN+ 2 113.0027 -0.21
  114.0105 C5H5ClN+ 2 114.0105 -0.06
  139.0059 C6H4ClN2+ 2 139.0058 0.97
  140.0133 C6H5ClN2+ 2 140.0136 -2.3
  140.9975 C6H4ClNO+ 2 140.9976 -0.94
  168.0084 C7H5ClN2O+ 2 168.0085 -0.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0227 31444.7 76
  64.018 7362.8 18
  65.0383 3731.2 9
  66.0462 3242.6 7
  72.9838 19626.2 48
  78.0337 408209.3 999
  90.0339 22171.4 54
  91.0416 5334.6 13
  92.0496 4140.7 10
  93.0573 9773.6 23
  98.9996 14601.4 35
  105.0446 17063.4 41
  113.0027 133325.7 326
  114.0105 4310.8 10
  139.0059 4446.9 10
  140.0133 4608.9 11
  140.9975 15695.8 38
  168.0084 2888.6 7
//