ACCESSION: MSBNK-HBM4EU-HB001233
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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 2.847 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$SPLASH: splash10-00kf-1900000000-eb092141bf16e25c7f45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0336 C3H4N+ 1 54.0338 -3.91
  63.0227 C5H3+ 1 63.0229 -3.33
  65.0384 C5H5+ 1 65.0386 -2.13
  72.0807 C4H10N+ 1 72.0808 -1.63
  78.0337 C5H4N+ 1 78.0338 -1.01
  80.0495 C5H6N+ 1 80.0495 0.53
  90.0338 C6H4N+ 1 90.0338 -0.37
  91.0416 C6H5N+ 1 91.0417 -0.38
  92.0494 C6H6N+ 1 92.0495 -0.72
  93.0573 C6H7N+ 1 93.0573 -0.4
  98.9996 C5H4Cl+ 1 98.9996 -0.29
  100.1121 C6H14N+ 1 100.1121 -0.23
  105.0447 C6H5N2+ 1 105.0447 -0.13
  106.0287 C6H4NO+ 1 106.0287 -0.42
  108.0444 C6H6NO+ 2 108.0444 -0.31
  110.9999 C6H4Cl+ 1 110.9996 2.66
  113.0026 C5H4ClN+ 2 113.0027 -0.28
  114.0105 C5H5ClN+ 2 114.0105 0.01
  119.0605 C7H7N2+ 1 119.0604 0.97
  120.0444 C7H6NO+ 2 120.0444 -0.2
  121.0519 C7H7NO+ 1 121.0522 -2.27
  126.0105 C6H5ClN+ 2 126.0105 -0.35
  127.0182 C6H6ClN+ 2 127.0183 -0.95
  128.026 C6H7ClN+ 2 128.0262 -1.01
  129.0102 C6H6ClO+ 1 129.0102 -0.02
  133.0395 C7H5N2O+ 2 133.0396 -0.99
  140.0136 C6H5ClN2+ 2 140.0136 -0.1
  140.9975 C6H4ClNO+ 2 140.9976 -0.7
  144.021 C6H7ClNO+ 2 144.0211 -0.25
  147.0547 C8H7N2O+ 1 147.0553 -3.69
  148.0631 C8H8N2O+ 2 148.0631 -0.16
  154.0053 C7H5ClNO+ 2 154.0054 -0.46
  155.0131 C7H6ClNO+ 2 155.0132 -1.14
  156.021 C7H7ClNO+ 2 156.0211 -0.72
  168.0084 C7H5ClN2O+ 2 168.0085 -0.28
  168.9924 C7H4ClNO2+ 1 168.9925 -0.5
  170.0002 C7H5ClNO2+ 1 170.0003 -0.84
  181.0163 C8H6ClN2O+ 2 181.0163 -0.37
  182.0241 C8H7ClN2O+ 2 182.0241 -0.09
  183.0321 C8H8ClN2O+ 2 183.032 0.59
  184.016 C8H7ClNO2+ 1 184.016 -0.02
  187.003 C7H6ClNO3+ 1 187.0031 -0.17
  211.0268 C9H8ClN2O2+ 1 211.0269 -0.39
  212.0347 C9H9ClN2O2+ 1 212.0347 0.06
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  54.0336 2922.6 3
  63.0227 35843.3 48
  65.0384 12483.1 16
  72.0807 13186.7 17
  78.0337 66559.2 89
  80.0495 5763.1 7
  90.0338 247440.5 331
  91.0416 7829.2 10
  92.0494 18838.7 25
  93.0573 81376.9 109
  98.9996 61022.2 81
  100.1121 10246.5 13
  105.0447 33248.8 44
  106.0287 6156.6 8
  108.0444 43485.7 58
  110.9999 5429.7 7
  113.0026 485561.9 650
  114.0105 6723.4 9
  119.0605 8362 11
  120.0444 26796.7 35
  121.0519 5407.7 7
  126.0105 125246 167
  127.0182 19586.5 26
  128.026 49008.6 65
  129.0102 36123 48
  133.0395 3453.5 4
  140.0136 38913 52
  140.9975 745196.9 999
  144.021 36216.3 48
  147.0547 7297.9 9
  148.0631 45665.5 61
  154.0053 68625 91
  155.0131 6035.7 8
  156.021 69701.8 93
  168.0084 477863.3 640
  168.9924 143448.1 192
  170.0002 44596.2 59
  181.0163 15979 21
  182.0241 16062.7 21
  183.0321 35899.2 48
  184.016 390503.7 523
  187.003 51773.9 69
  211.0268 12036.1 16
  212.0347 51095.6 68
//