ACCESSION: MSBNK-HBM4EU-HB001231
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-00l6-1900000000-041935c36ee677d4063a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.03
  65.0383 C5H5+ 1 65.0386 -3.66
  72.0806 C4H10N+ 1 72.0808 -1.84
  78.0338 C5H4N+ 1 78.0338 -0.81
  80.0494 C5H6N+ 1 80.0495 -1.28
  90.0338 C6H4N+ 1 90.0338 -0.28
  91.0416 C6H5N+ 1 91.0417 -0.97
  92.0494 C6H6N+ 1 92.0495 -0.48
  93.0573 C6H7N+ 1 93.0573 -0.32
  98.9996 C5H4Cl+ 1 98.9996 0.18
  100.1121 C6H14N+ 1 100.1121 0
  105.0447 C6H5N2+ 1 105.0447 -0.05
  106.0287 C6H4NO+ 1 106.0287 -0.49
  108.0444 C6H6NO+ 2 108.0444 0.11
  110.9995 C6H4Cl+ 1 110.9996 -1.25
  113.0027 C5H4ClN+ 2 113.0027 -0.15
  119.0602 C7H7N2+ 1 119.0604 -1.46
  120.0443 C7H6NO+ 2 120.0444 -0.64
  121.0523 C7H7NO+ 2 121.0522 0.32
  126.0105 C6H5ClN+ 2 126.0105 -0.23
  127.0182 C6H6ClN+ 2 127.0183 -1.07
  128.0261 C6H7ClN+ 2 128.0262 -0.41
  129.0102 C6H6ClO+ 1 129.0102 -0.02
  133.0395 C7H5N2O+ 2 133.0396 -1.1
  140.0135 C6H5ClN2+ 2 140.0136 -0.65
  140.9975 C6H4ClNO+ 2 140.9976 -0.49
  142.0011 CH5ClN3O3+ 1 142.0014 -2.13
  144.021 C6H7ClNO+ 2 144.0211 -0.68
  147.0552 C8H7N2O+ 2 147.0553 -0.89
  148.0631 C8H8N2O+ 2 148.0631 -0.36
  154.0054 C7H5ClNO+ 2 154.0054 -0.36
  156.021 C7H7ClNO+ 2 156.0211 -0.24
  168.0085 C7H5ClN2O+ 2 168.0085 -0.09
  168.9924 C7H4ClNO2+ 1 168.9925 -0.5
  170.0003 C7H5ClNO2+ 1 170.0003 -0.39
  181.0163 C8H6ClN2O+ 2 181.0163 0.14
  182.0242 C8H7ClN2O+ 2 182.0241 0.33
  183.032 C8H8ClN2O+ 2 183.032 0.01
  184.016 C8H7ClNO2+ 1 184.016 0.06
  187.0031 C7H6ClNO3+ 1 187.0031 -0.01
  211.0268 C9H8ClN2O2+ 1 211.0269 -0.53
  212.0347 C9H9ClN2O2+ 1 212.0347 -0.01
  227.0582 C10H12ClN2O2+ 1 227.0582 0.24
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  63.0227 19714.3 27
  65.0383 5383.3 7
  72.0806 12440 17
  78.0338 22420.8 31
  80.0494 5794.4 8
  90.0338 171579.8 239
  91.0416 4300 5
  92.0494 20575.6 28
  93.0573 71872.8 100
  98.9996 32468.1 45
  100.1121 18826.6 26
  105.0447 13749.2 19
  106.0287 4014.4 5
  108.0444 37936.3 52
  110.9995 5345 7
  113.0027 228405.5 318
  119.0602 6129.4 8
  120.0443 31765.4 44
  121.0523 4769.6 6
  126.0105 148012.8 206
  127.0182 10511.8 14
  128.0261 61722.8 86
  129.0102 31761.2 44
  133.0395 2003.8 2
  140.0135 17550.4 24
  140.9975 648473.9 904
  142.0011 6846.9 9
  144.021 43380.5 60
  147.0552 8172.9 11
  148.0631 58231.7 81
  154.0054 78931.5 110
  156.021 116854.6 162
  168.0085 471924.8 658
  168.9924 181227.3 252
  170.0003 60767.3 84
  181.0163 14483.7 20
  182.0242 31220.1 43
  183.032 85664.4 119
  184.016 716336.5 999
  187.0031 67894.4 94
  211.0268 20968.1 29
  212.0347 128930.8 179
  227.0582 11526.2 16
//