ACCESSION: MSBNK-HBM4EU-HB001221
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 2.916 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$SPLASH: splash10-001i-0940000000-844006a665bf3dbacc51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0805 C4H10N+ 1 72.0808 -3.35
  90.0338 C6H4N+ 1 90.0338 -0.32
  92.0496 C6H6N+ 1 92.0495 0.94
  93.0572 C6H7N+ 1 93.0573 -1.29
  100.112 C6H14N+ 1 100.1121 -0.34
  120.0443 C7H6NO+ 2 120.0444 -0.34
  126.0105 C6H5ClN+ 2 126.0105 -0.08
  128.0261 C6H7ClN+ 2 128.0262 -0.3
  129.0102 C6H6ClO+ 1 129.0102 -0.02
  140.9975 C6H4ClNO+ 2 140.9976 -0.49
  144.021 C6H7ClNO+ 2 144.0211 -0.7
  147.0553 C8H7N2O+ 2 147.0553 0.3
  148.0631 C8H8N2O+ 2 148.0631 -0.12
  154.0053 C7H5ClNO+ 2 154.0054 -0.94
  156.021 C7H7ClNO+ 2 156.0211 -0.63
  168.0084 C7H5ClN2O+ 2 168.0085 -0.27
  168.9923 C7H4ClNO2+ 1 168.9925 -0.95
  170.0003 C7H5ClNO2+ 1 170.0003 -0.22
  182.0242 C8H7ClN2O+ 2 182.0241 0.4
  183.032 C8H8ClN2O+ 2 183.032 0.16
  184.0159 C8H7ClNO2+ 1 184.016 -0.54
  187.0028 C7H6ClNO3+ 1 187.0031 -1.58
  211.0267 C9H8ClN2O2+ 1 211.0269 -0.84
  212.0346 C9H9ClN2O2+ 1 212.0347 -0.32
  227.0581 C10H12ClN2O2+ 1 227.0582 -0.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  72.0805 5705.6 2
  90.0338 9315.4 4
  92.0496 2938.6 1
  93.0572 12834.7 6
  100.112 52777 26
  120.0443 13138.9 6
  126.0105 35134.7 17
  128.0261 23551.1 11
  129.0102 4173.6 2
  140.9975 67281.7 33
  144.021 16698 8
  147.0553 10303 5
  148.0631 40581.4 20
  154.0053 17321.3 8
  156.021 103132.3 51
  168.0084 78714.8 39
  168.9923 43681.9 21
  170.0003 23479.1 11
  182.0242 10700.8 5
  183.032 520734.7 258
  184.0159 2014744.6 999
  187.0028 15713.1 7
  211.0267 8341 4
  212.0346 554729.1 275
  227.0581 811268.3 402
//