ACCESSION: MSBNK-HBM4EU-HB001256
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 165%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 165% (nominal)
AC$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$SPLASH: splash10-01t9-9400000000-42c990e69e36f386b1e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.48
  64.018 C4H2N+ 1 64.0182 -2.55
  65.0384 C5H5+ 1 65.0386 -2.79
  66.0462 C5H6+ 1 66.0464 -3.79
  72.9838 C3H2Cl+ 1 72.984 -1.81
  78.0337 C5H4N+ 1 78.0338 -1.32
  90.0338 C6H4N+ 1 90.0338 -0.68
  91.0416 C6H5N+ 1 91.0417 -0.58
  92.0495 C6H6N+ 1 92.0495 0.01
  93.0573 C6H7N+ 1 93.0573 -0.07
  98.9996 C5H4Cl+ 1 98.9996 -0.16
  105.0447 C6H5N2+ 1 105.0447 -0.48
  113.0026 C5H4ClN+ 2 113.0027 -0.28
  114.0104 C5H5ClN+ 2 114.0105 -1.2
  139.0055 C6H4ClN2+ 2 139.0058 -1.67
  140.0136 C6H5ClN2+ 2 140.0136 0.1
  140.9975 C6H4ClNO+ 2 140.9976 -0.61
  168.0084 C7H5ClN2O+ 2 168.0085 -0.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0227 63662.5 108
  64.018 9492.2 16
  65.0384 10752.7 18
  66.0462 4690.6 8
  72.9838 27304.6 46
  78.0337 584604.2 999
  90.0338 54707.7 93
  91.0416 10239.4 17
  92.0495 5699.2 9
  93.0573 18086.7 30
  98.9996 32201.9 55
  105.0447 31131.4 53
  113.0026 318107.7 543
  114.0104 7092 12
  139.0055 6506.4 11
  140.0136 10728.9 18
  140.9975 52632.8 89
  168.0084 8725.1 14
//