ACCESSION: MSBNK-HBM4EU-HB001245
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150% (nominal)
AC$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$SPLASH: splash10-03fr-8900000000-6e7135afa1ce9ffe7039
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.59
  65.0384 C5H5+ 1 65.0386 -3.03
  66.0462 C5H6+ 1 66.0464 -2.39
  72.9838 C3H2Cl+ 1 72.984 -1.78
  75.0228 C6H3+ 1 75.0229 -2.17
  78.0337 C5H4N+ 1 78.0338 -1.01
  80.0494 C5H6N+ 1 80.0495 -1.56
  90.0338 C6H4N+ 1 90.0338 -0.49
  91.0416 C6H5N+ 1 91.0417 -0.25
  92.0494 C6H6N+ 1 92.0495 -1
  93.0572 C6H7N+ 1 93.0573 -0.74
  98.9996 C5H4Cl+ 1 98.9996 -0.36
  105.0447 C6H5N2+ 1 105.0447 -0.05
  106.0289 C6H4NO+ 2 106.0287 1.45
  108.0443 C6H6NO+ 1 108.0444 -0.95
  111.0082 C2H6ClNO2+ 1 111.0082 0.19
  113.0027 C5H4ClN+ 2 113.0027 -0.22
  114.0104 C5H5ClN+ 2 114.0105 -0.53
  119.0605 C7H7N2+ 1 119.0604 1.26
  120.0444 C7H6NO+ 2 120.0444 0.41
  126.0105 C6H5ClN+ 2 126.0105 -0.02
  127.0182 C6H6ClN+ 2 127.0183 -0.74
  128.0263 C6H7ClN+ 2 128.0262 0.88
  129.0103 C6H6ClO+ 1 129.0102 1.03
  133.0395 C7H5N2O+ 2 133.0396 -0.85
  139.0057 C6H4ClN2+ 2 139.0058 -0.53
  140.0136 C6H5ClN2+ 2 140.0136 -0.09
  140.9975 C6H4ClNO+ 2 140.9976 -0.69
  154.0057 C7H5ClNO+ 1 154.0054 2.14
  156.0211 C7H7ClNO+ 2 156.0211 0.38
  168.0084 C7H5ClN2O+ 2 168.0085 -0.47
  168.9923 C7H4ClNO2+ 1 168.9925 -1.23
  174.136 C8H18N2O2+ 2 174.1363 -1.54
  184.0156 C8H7ClNO2+ 1 184.016 -2.04
  187.0026 C7H6ClNO3+ 2 187.0031 -2.41
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.0227 88477 135
  65.0384 16291.2 24
  66.0462 6323.6 9
  72.9838 25269.9 38
  75.0228 3931 5
  78.0337 631765.9 964
  80.0494 3440.1 5
  90.0338 124103 189
  91.0416 16043.4 24
  92.0494 9711.5 14
  93.0572 39925.4 60
  98.9996 66136.3 100
  105.0447 59238.1 90
  106.0289 2998.5 4
  108.0443 17921.2 27
  111.0082 4673.5 7
  113.0027 654679.9 999
  114.0104 11937.2 18
  119.0605 5962 9
  120.0444 6501 9
  126.0105 7850.4 11
  127.0182 15700 23
  128.0263 3616.7 5
  129.0103 6624.6 10
  133.0395 6299 9
  139.0057 10894 16
  140.0136 38692.1 59
  140.9975 181587.5 277
  154.0057 4953.6 7
  156.0211 5076.4 7
  168.0084 50470.1 77
  168.9923 5967 9
  174.136 3702.8 5
  184.0156 7489.4 11
  187.0026 3543.4 5
//