ACCESSION: MSBNK-HBM4EU-HB001251
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160% (nominal)
AC$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 2.819 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1474
MS$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$SPLASH: splash10-01t9-9500000000-893eb580bd4cbf22a4b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.018 C3H2N+ 1 52.0182 -4.24
  63.0227 C5H3+ 1 63.0229 -3.23
  64.018 C4H2N+ 1 64.0182 -3.17
  65.0384 C5H5+ 1 65.0386 -2.54
  66.0461 C5H6+ 1 66.0464 -4.1
  72.9839 C3H2Cl+ 1 72.984 -1.3
  78.0338 C5H4N+ 1 78.0338 -0.57
  90.0338 C6H4N+ 1 90.0338 -0.06
  91.0416 C6H5N+ 1 91.0417 -0.81
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0573 C6H7N+ 1 93.0573 0.18
  98.9996 C5H4Cl+ 1 98.9996 0.02
  105.0447 C6H5N2+ 1 105.0447 0.14
  108.0446 C6H6NO+ 2 108.0444 2.09
  113.0027 C5H4ClN+ 2 113.0027 -0.02
  114.0104 C5H5ClN+ 2 114.0105 -0.74
  127.0184 C6H6ClN+ 2 127.0183 0.49
  139.0057 C6H4ClN2+ 2 139.0058 -0.29
  140.0135 C6H5ClN2+ 2 140.0136 -0.72
  140.9976 C6H4ClNO+ 2 140.9976 -0.03
  168.0084 C7H5ClN2O+ 2 168.0085 -0.69
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  52.018 5739.8 8
  63.0227 81991.6 119
  64.018 9494.9 13
  65.0384 14991.1 21
  66.0461 5255.3 7
  72.9839 30508.1 44
  78.0338 683617.4 999
  90.0338 80344.5 117
  91.0416 12816 18
  92.0495 8507.7 12
  93.0573 27369.7 39
  98.9996 46388.5 67
  105.0447 43837.4 64
  108.0446 7672.6 11
  113.0027 449187.3 656
  114.0104 9093.6 13
  127.0184 10366.4 15
  139.0057 8271 12
  140.0135 16780.5 24
  140.9976 90701.1 132
  168.0084 19273.8 28
//