ACCESSION: MSBNK-HBM4EU-HB001225
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-001i-0900000000-7da116817694fbd9e1b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.28
  72.0807 C4H10N+ 1 72.0808 -0.7
  90.0338 C6H4N+ 1 90.0338 0.11
  92.0495 C6H6N+ 1 92.0495 0.61
  93.0573 C6H7N+ 1 93.0573 0.27
  100.1121 C6H14N+ 1 100.1121 0.42
  108.0444 C6H6NO+ 2 108.0444 0.39
  113.0027 C5H4ClN+ 2 113.0027 0.5
  120.0444 C7H6NO+ 2 120.0444 0.36
  126.0106 C6H5ClN+ 2 126.0105 0.41
  128.0262 C6H7ClN+ 2 128.0262 0.05
  129.0103 C6H6ClO+ 1 129.0102 0.69
  140.0138 C6H5ClN2+ 1 140.0136 1.55
  140.9976 C6H4ClNO+ 2 140.9976 0.16
  144.0211 C6H7ClNO+ 2 144.0211 0.36
  147.0553 C8H7N2O+ 2 147.0553 0.41
  148.0632 C8H8N2O+ 2 148.0631 0.5
  154.0055 C7H5ClNO+ 2 154.0054 0.25
  156.0211 C7H7ClNO+ 2 156.0211 -0.05
  168.0085 C7H5ClN2O+ 2 168.0085 0.27
  168.9925 C7H4ClNO2+ 1 168.9925 -0.05
  170.0003 C7H5ClNO2+ 1 170.0003 -0.04
  182.0243 C8H7ClN2O+ 2 182.0241 0.9
  183.0321 C8H8ClN2O+ 2 183.032 0.58
  184.016 C8H7ClNO2+ 1 184.016 0.21
  187.003 C7H6ClNO3+ 1 187.0031 -0.27
  211.0269 C9H8ClN2O2+ 1 211.0269 0.17
  212.0348 C9H9ClN2O2+ 1 212.0347 0.33
  227.0582 C10H12ClN2O2+ 1 227.0582 0.04
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.0228 7772.9 6
  72.0807 12458.7 10
  90.0338 89128.1 74
  92.0495 14173.3 11
  93.0573 53739.7 44
  100.1121 26924.4 22
  108.0444 20871.3 17
  113.0027 77118.3 64
  120.0444 31299.6 26
  126.0106 127999.7 106
  128.0262 65617.7 54
  129.0103 23282.4 19
  140.0138 5387.9 4
  140.9976 431675 359
  144.0211 46092.6 38
  147.0553 9032.9 7
  148.0632 63668.9 53
  154.0055 72233.7 60
  156.0211 145488.5 121
  168.0085 367203.3 305
  168.9925 170391.9 141
  170.0003 61855.5 51
  182.0243 35775.1 29
  183.0321 193827.4 161
  184.016 1199193 999
  187.003 59494.9 49
  211.0269 22809.2 19
  212.0348 282953.4 235
  227.0582 51442.6 42
//