ACCESSION: MSBNK-HBM4EU-HB001241
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 2.844 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$SPLASH: splash10-03dl-3900000000-7a78cb2fc1945f422b82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.17
  65.0384 C5H5+ 1 65.0386 -3.38
  72.9839 C3H2Cl+ 1 72.984 -1.15
  75.0227 C6H3+ 1 75.0229 -2.58
  78.0338 C5H4N+ 1 78.0338 -0.52
  80.0493 C5H6N+ 1 80.0495 -1.95
  90.0338 C6H4N+ 1 90.0338 0.02
  91.0416 C6H5N+ 1 91.0417 -0.16
  92.0495 C6H6N+ 1 92.0495 -0.01
  93.0573 C6H7N+ 1 93.0573 -0.33
  98.9996 C5H4Cl+ 1 98.9996 0.02
  105.0447 C6H5N2+ 1 105.0447 -0.05
  106.0287 C6H4NO+ 1 106.0287 -0.71
  108.0444 C6H6NO+ 2 108.0444 0.18
  113.0027 C5H4ClN+ 2 113.0027 0.05
  114.0106 C5H5ClN+ 1 114.0105 0.81
  119.0604 C7H7N2+ 1 119.0604 -0.15
  120.0443 C7H6NO+ 1 120.0444 -1.11
  126.0105 C6H5ClN+ 2 126.0105 0.04
  127.0184 C6H6ClN+ 2 127.0183 0.46
  128.0261 C6H7ClN+ 2 128.0262 -0.2
  129.0101 C6H6ClO+ 1 129.0102 -0.5
  133.0398 C7H5N2O+ 2 133.0396 0.87
  139.0059 C6H4ClN2+ 2 139.0058 1.34
  140.0136 C6H5ClN2+ 2 140.0136 0.13
  140.9976 C6H4ClNO+ 2 140.9976 -0.15
  142.0055 C6H5ClNO+ 2 142.0054 0.71
  144.0211 C6H7ClNO+ 2 144.0211 0.17
  153.0214 C7H6ClN2+ 2 153.0214 0.11
  154.0055 C7H5ClNO+ 2 154.0054 0.66
  156.021 C7H7ClNO+ 2 156.0211 -0.31
  168.0085 C7H5ClN2O+ 2 168.0085 0.16
  168.9925 C7H4ClNO2+ 1 168.9925 -0.33
  170.0004 C7H5ClNO2+ 1 170.0003 0.14
  184.016 C8H7ClNO2+ 1 184.016 0.03
  187.0033 C7H6ClNO3+ 1 187.0031 1.01
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  63.0227 75820.9 94
  65.0384 17701.6 21
  72.9839 10839 13
  75.0227 2907.9 3
  78.0338 317991.2 394
  80.0493 4822.7 5
  90.0338 230045.8 285
  91.0416 13157.1 16
  92.0495 13135.5 16
  93.0573 65045.4 80
  98.9996 87407.4 108
  105.0447 59756.2 74
  106.0287 5424.7 6
  108.0444 36333.1 45
  113.0027 804737.1 999
  114.0106 11752.2 14
  119.0604 6890.7 8
  120.0443 12105.4 15
  126.0105 44705.8 55
  127.0184 21342.5 26
  128.0261 18676 23
  129.0101 15869.7 19
  133.0398 6013.7 7
  139.0059 8641.1 10
  140.0136 49234 61
  140.9976 511499.8 634
  142.0055 5495.4 6
  144.0211 10043.9 12
  153.0214 5586.7 6
  154.0055 19874.9 24
  156.021 22283.8 27
  168.0085 206866.7 256
  168.9925 45179.9 56
  170.0004 15340.6 19
  184.016 52778.3 65
  187.0033 16109.1 19
//