ACCESSION: MSBNK-HBM4EU-HB001230
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 2.743 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$SPLASH: splash10-00lu-0900000000-5ab80371f29ab759efc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.46
  65.0385 C5H5+ 1 65.0386 -1.35
  72.0807 C4H10N+ 1 72.0808 -0.59
  80.0494 C5H6N+ 1 80.0495 -1.51
  90.0339 C6H4N+ 1 90.0338 1.14
  92.0496 C6H6N+ 1 92.0495 1.38
  93.0574 C6H7N+ 1 93.0573 0.84
  98.9997 C5H4Cl+ 1 98.9996 1.13
  100.1122 C6H14N+ 1 100.1121 0.94
  108.0445 C6H6NO+ 2 108.0444 0.58
  113.0028 C5H4ClN+ 1 113.0027 1.02
  120.0445 C7H6NO+ 2 120.0444 0.78
  126.0106 C6H5ClN+ 2 126.0105 0.89
  128.0263 C6H7ClN+ 2 128.0262 0.89
  129.0103 C6H6ClO+ 1 129.0102 0.93
  140.0137 C6H5ClN2+ 2 140.0136 1.23
  140.9977 C6H4ClNO+ 2 140.9976 1.04
  144.0212 C6H7ClNO+ 2 144.0211 0.81
  147.0554 C8H7N2O+ 2 147.0553 0.96
  148.0632 C8H8N2O+ 2 148.0631 0.85
  154.0056 C7H5ClNO+ 2 154.0054 1.18
  155.013 C10H3O2+ 2 155.0128 1.26
  156.0212 C7H7ClNO+ 2 156.0211 0.97
  157.0248 C2H8ClN3O3+ 1 157.0249 -0.14
  168.0087 C7H5ClN2O+ 2 168.0085 1.03
  168.9926 C7H4ClNO2+ 1 168.9925 0.79
  170.0005 C7H5ClNO2+ 1 170.0003 0.97
  181.0167 C8H6ClN2O+ 2 181.0163 1.92
  182.0244 C8H7ClN2O+ 2 182.0241 1.43
  183.0322 C8H8ClN2O+ 2 183.032 1.51
  184.0162 C8H7ClNO2+ 1 184.016 1.14
  187.0032 C7H6ClNO3+ 1 187.0031 0.63
  211.0272 C9H8ClN2O2+ 1 211.0269 1.3
  212.0349 C9H9ClN2O2+ 1 212.0347 0.87
  227.0585 C10H12ClN2O2+ 1 227.0582 1.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.0228 14304.8 14
  65.0385 7169.4 7
  72.0807 14420.2 14
  80.0494 4604 4
  90.0339 143658.7 142
  92.0496 18584.6 18
  93.0574 70579.9 69
  98.9997 23161.1 22
  100.1122 24376 24
  108.0445 27109.9 26
  113.0028 152289.5 150
  120.0445 33424.5 33
  126.0106 143532 142
  128.0263 68434.4 67
  129.0103 30230.6 29
  140.0137 12452.4 12
  140.9977 593416 588
  144.0212 52210.6 51
  147.0554 9445.9 9
  148.0632 66273.2 65
  154.0056 82639.4 81
  155.013 6012.4 5
  156.0212 137189.2 135
  157.0248 2480.6 2
  168.0087 458056.6 454
  168.9926 201139.6 199
  170.0005 66020.6 65
  181.0167 15814.2 15
  182.0244 34887.6 34
  183.0322 138881.9 137
  184.0162 1007736.6 999
  187.0032 76302.3 75
  211.0272 25017.9 24
  212.0349 212581.7 210
  227.0585 26208.3 25
//