ACCESSION: MSBNK-HBM4EU-HB001250
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 155%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 155% (nominal)
AC$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 2.915 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1475
MS$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$SPLASH: splash10-01t9-9800000000-0e2a005532fcec5805b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -4.57
  52.0179 C3H2N+ 1 52.0182 -4.38
  54.0336 C3H4N+ 1 54.0338 -3.87
  63.0228 C5H3+ 1 63.0229 -2.45
  64.018 C4H2N+ 1 64.0182 -2.43
  65.0384 C5H5+ 1 65.0386 -2.33
  72.9839 C3H2Cl+ 1 72.984 -0.74
  78.0338 C5H4N+ 1 78.0338 -0.37
  82.0288 C4H4NO+ 1 82.0287 0.93
  86.9997 C4H4Cl+ 1 86.9996 0.93
  90.0339 C6H4N+ 1 90.0338 0.36
  91.0417 C6H5N+ 1 91.0417 0.77
  92.0496 C6H6N+ 1 92.0495 0.92
  93.0573 C6H7N+ 1 93.0573 0.35
  98.9997 C5H4Cl+ 1 98.9996 0.52
  105.0448 C6H5N2+ 1 105.0447 0.32
  106.0287 C6H4NO+ 2 106.0287 -0.27
  108.0445 C6H6NO+ 2 108.0444 0.81
  111.0077 C2H6ClNO2+ 1 111.0082 -3.71
  113.0027 C5H4ClN+ 2 113.0027 0.52
  114.0061 ClH5N3O2+ 1 114.0065 -3.01
  114.0106 C5H5ClN+ 2 114.0105 0.72
  119.0603 C7H7N2+ 1 119.0604 -0.22
  126.0104 C6H5ClN+ 2 126.0105 -0.75
  127.0183 C6H6ClN+ 2 127.0183 -0.07
  128.0264 C6H7ClN+ 1 128.0262 2.02
  129.01 C6H6ClO+ 1 129.0102 -1.37
  133.0398 C7H5N2O+ 2 133.0396 1.29
  139.0058 C6H4ClN2+ 2 139.0058 0.61
  140.0136 C6H5ClN2+ 2 140.0136 0.49
  140.9976 C6H4ClNO+ 2 140.9976 0.29
  148.0631 C8H8N2O+ 2 148.0631 -0.23
  153.0215 C7H6ClN2+ 2 153.0214 0.7
  154.0053 C7H5ClNO+ 2 154.0054 -0.64
  156.0214 C7H7ClNO+ 1 156.0211 2.12
  168.0086 C7H5ClN2O+ 2 168.0085 0.5
  168.9926 C7H4ClNO2+ 1 168.9925 0.8
  174.1362 C8H18N2O2+ 2 174.1363 -0.53
  184.0153 C8H7ClNO2+ 1 184.016 -3.77
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.0227 7455.7 12
  52.0179 2690.7 4
  54.0336 1780.2 2
  63.0228 77191 127
  64.018 9032 14
  65.0384 13064.4 21
  72.9839 26848.7 44
  78.0338 604145.6 999
  82.0288 1974.7 3
  86.9997 2664.6 4
  90.0339 94272 155
  91.0417 14106.7 23
  92.0496 11403 18
  93.0573 33369.1 55
  98.9997 53913 89
  105.0448 49906.3 82
  106.0287 3171.3 5
  108.0445 10822.6 17
  111.0077 4206.8 6
  113.0027 520050.4 859
  114.0061 8392.9 13
  114.0106 8613.6 14
  119.0603 4902.4 8
  126.0104 7743.5 12
  127.0183 11500.3 19
  128.0264 2815.9 4
  129.01 3295.7 5
  133.0398 3275.6 5
  139.0058 8744.2 14
  140.0136 23817.5 39
  140.9976 123208.6 203
  148.0631 3314 5
  153.0215 3023.9 5
  154.0053 4121.3 6
  156.0214 3797.8 6
  168.0086 31871.1 52
  168.9926 4762.9 7
  174.1362 4509.3 7
  184.0153 2390.6 3
//