ACCESSION: MSBNK-HBM4EU-HB001228
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 2.743 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$SPLASH: splash10-001i-0910000000-d5c13d62078d5f9d3c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.98
  65.0385 C5H5+ 1 65.0386 -0.76
  72.0807 C4H10N+ 1 72.0808 -0.7
  80.0493 C5H6N+ 1 80.0495 -1.89
  90.0339 C6H4N+ 1 90.0338 0.38
  92.0495 C6H6N+ 1 92.0495 0.72
  93.0573 C6H7N+ 1 93.0573 0.51
  98.9996 C5H4Cl+ 1 98.9996 0.36
  100.1121 C6H14N+ 1 100.1121 0.41
  108.0444 C6H6NO+ 2 108.0444 -0.12
  113.0027 C5H4ClN+ 2 113.0027 0.35
  120.0444 C7H6NO+ 2 120.0444 0.4
  126.0106 C6H5ClN+ 2 126.0105 0.41
  128.0262 C6H7ClN+ 2 128.0262 0.05
  129.0101 C6H6ClO+ 1 129.0102 -0.25
  140.0137 C6H5ClN2+ 2 140.0136 0.79
  140.9977 C6H4ClNO+ 2 140.9976 0.61
  144.0211 C6H7ClNO+ 2 144.0211 0.39
  147.0554 C8H7N2O+ 2 147.0553 0.86
  148.0632 C8H8N2O+ 2 148.0631 0.43
  154.0055 C7H5ClNO+ 2 154.0054 0.59
  155.013 C10H3O2+ 2 155.0128 1.46
  156.0211 C7H7ClNO+ 2 156.0211 0.29
  168.0086 C7H5ClN2O+ 2 168.0085 0.57
  168.9926 C7H4ClNO2+ 1 168.9925 0.34
  170.0003 C7H5ClNO2+ 1 170.0003 -0.11
  181.0164 C8H6ClN2O+ 2 181.0163 0.58
  182.0244 C8H7ClN2O+ 2 182.0241 1.68
  183.0322 C8H8ClN2O+ 2 183.032 1.1
  184.0161 C8H7ClNO2+ 1 184.016 0.56
  187.003 C7H6ClNO3+ 1 187.0031 -0.19
  211.0269 C9H8ClN2O2+ 1 211.0269 0.22
  212.0348 C9H9ClN2O2+ 1 212.0347 0.43
  227.0582 C10H12ClN2O2+ 1 227.0582 0.29
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  63.0229 5652.1 3
  65.0385 2362.4 1
  72.0807 12381.1 8
  80.0493 2939.5 1
  90.0339 59128.4 39
  92.0495 12600.8 8
  93.0573 47310.4 31
  98.9996 9342.8 6
  100.1121 36273.1 24
  108.0444 13459.8 9
  113.0027 38227.8 25
  120.0444 28010.9 18
  126.0106 112771.8 76
  128.0262 57771.7 38
  129.0101 18297.3 12
  140.0137 2565.2 1
  140.9977 319572.5 215
  144.0211 47037.7 31
  147.0554 12278 8
  148.0632 68566.5 46
  154.0055 64565.8 43
  155.013 3882 2
  156.0211 161039.1 108
  168.0086 300421.1 202
  168.9926 150212.3 101
  170.0003 58969.3 39
  181.0164 9358.4 6
  182.0244 31553.5 21
  183.0322 286130.9 193
  184.0161 1480338.9 999
  187.003 58258.2 39
  211.0269 25967.8 17
  212.0348 391961.8 264
  227.0582 119847.9 80
//