ACCESSION: MSBNK-HBM4EU-HB001243
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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$SPLASH: splash10-03fu-5900000000-7381c1cca6a6364a9798
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.23
  65.0384 C5H5+ 1 65.0386 -2.91
  66.0465 C5H6+ 1 66.0464 1.31
  72.9839 C3H2Cl+ 1 72.984 -1.15
  75.0227 C6H3+ 1 75.0229 -3.29
  78.0338 C5H4N+ 1 78.0338 -0.62
  90.0338 C6H4N+ 1 90.0338 -0.07
  91.0417 C6H5N+ 1 91.0417 0.17
  92.0495 C6H6N+ 1 92.0495 0.07
  93.0573 C6H7N+ 1 93.0573 0.08
  98.9996 C5H4Cl+ 1 98.9996 -0.06
  105.0447 C6H5N2+ 1 105.0447 -0.13
  106.0286 C6H4NO+ 1 106.0287 -0.86
  108.0445 C6H6NO+ 2 108.0444 0.68
  111.0079 C2H6ClNO2+ 1 111.0082 -2.77
  113.0027 C5H4ClN+ 2 113.0027 0.05
  114.0105 C5H5ClN+ 2 114.0105 -0.4
  119.0604 C7H7N2+ 1 119.0604 0.49
  120.0444 C7H6NO+ 2 120.0444 -0.29
  126.0105 C6H5ClN+ 2 126.0105 -0.14
  127.0183 C6H6ClN+ 2 127.0183 -0.56
  128.0259 C6H7ClN+ 2 128.0262 -1.75
  129.0103 C6H6ClO+ 1 129.0102 1.03
  133.0398 C7H5N2O+ 2 133.0396 1.1
  139.0056 C6H4ClN2+ 2 139.0058 -1.3
  140.0136 C6H5ClN2+ 2 140.0136 0.13
  140.9976 C6H4ClNO+ 2 140.9976 -0.15
  142.0055 C6H5ClNO+ 2 142.0054 0.49
  144.0212 C6H7ClNO+ 2 144.0211 0.7
  153.0215 C7H6ClN2+ 2 153.0214 0.61
  154.0056 C7H5ClNO+ 2 154.0054 1.35
  156.0211 C7H7ClNO+ 2 156.0211 -0.01
  168.0085 C7H5ClN2O+ 2 168.0085 0.07
  168.9924 C7H4ClNO2+ 1 168.9925 -0.87
  170.0005 C7H5ClNO2+ 1 170.0003 0.86
  174.1356 C8H18N2O2+ 1 174.1363 -4
  184.0161 C8H7ClNO2+ 1 184.016 0.61
  187.0038 C7H6ClNO3+ 1 187.0031 3.79
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  63.0227 95916.2 122
  65.0384 19499.2 24
  66.0465 3454.2 4
  72.9839 17338.4 22
  75.0227 3827.5 4
  78.0338 498385.2 638
  90.0338 178410.4 228
  91.0417 15257.4 19
  92.0495 12973.8 16
  93.0573 51816.5 66
  98.9996 78010.4 99
  105.0447 73000.7 93
  106.0286 6448.6 8
  108.0445 20305.1 26
  111.0079 4189 5
  113.0027 779666.1 999
  114.0105 15966.3 20
  119.0604 7100.9 9
  120.0444 10931.9 14
  126.0105 17588.2 22
  127.0183 17703.1 22
  128.0259 9931.4 12
  129.0103 10117.6 12
  133.0398 7938.2 10
  139.0056 10358.7 13
  140.0136 48662.7 62
  140.9976 320391.2 410
  142.0055 4882.5 6
  144.0212 4507.6 5
  153.0215 6709 8
  154.0056 9693.6 12
  156.0211 10900.2 13
  168.0085 114881.6 147
  168.9924 18058.1 23
  170.0005 6546.2 8
  174.1356 2245.9 2
  184.0161 18405.5 23
  187.0038 3631.2 4
//