ACCESSION: MSBNK-HBM4EU-HB001240
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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 2.745 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1477
MS$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$SPLASH: splash10-01ox-3900000000-549ed754131be0d1f7c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -2.97
  65.0384 C5H5+ 1 65.0386 -3.08
  72.0806 C4H10N+ 1 72.0808 -1.92
  72.9838 C3H2Cl+ 1 72.984 -1.9
  78.0338 C5H4N+ 1 78.0338 -0.31
  80.0495 C5H6N+ 1 80.0495 0.27
  82.0288 C4H4NO+ 1 82.0287 0.25
  90.0338 C6H4N+ 1 90.0338 0.25
  91.0417 C6H5N+ 1 91.0417 0.05
  92.0495 C6H6N+ 1 92.0495 0.69
  93.0573 C6H7N+ 1 93.0573 0.26
  98.9996 C5H4Cl+ 1 98.9996 0.39
  105.0448 C6H5N2+ 1 105.0447 0.42
  106.0287 C6H4NO+ 1 106.0287 -0.45
  108.0444 C6H6NO+ 2 108.0444 0.53
  113.0027 C5H4ClN+ 2 113.0027 0.47
  114.0104 C5H5ClN+ 2 114.0105 -0.92
  119.0604 C7H7N2+ 1 119.0604 -0.12
  120.0444 C7H6NO+ 2 120.0444 0.2
  121.0521 C7H7NO+ 2 121.0522 -0.55
  126.0106 C6H5ClN+ 2 126.0105 0.42
  127.0184 C6H6ClN+ 2 127.0183 0.18
  128.0262 C6H7ClN+ 2 128.0262 0.29
  129.0103 C6H6ClO+ 1 129.0102 0.79
  133.0395 C7H5N2O+ 2 133.0396 -1.18
  140.0137 C6H5ClN2+ 2 140.0136 0.75
  140.9976 C6H4ClNO+ 2 140.9976 0.25
  144.0212 C6H7ClNO+ 2 144.0211 1.21
  147.0553 C8H7N2O+ 2 147.0553 0.02
  148.0632 C8H8N2O+ 2 148.0631 0.33
  154.0055 C7H5ClNO+ 2 154.0054 0.35
  155.0132 C7H6ClNO+ 2 155.0132 -0.04
  156.021 C7H7ClNO+ 2 156.0211 -0.33
  168.0086 C7H5ClN2O+ 2 168.0085 0.54
  168.9926 C7H4ClNO2+ 1 168.9925 0.49
  170.0004 C7H5ClNO2+ 1 170.0003 0.67
  181.0164 C8H6ClN2O+ 2 181.0163 0.57
  182.0243 C8H7ClN2O+ 2 182.0241 0.92
  183.0321 C8H8ClN2O+ 2 183.032 0.59
  184.0161 C8H7ClNO2+ 1 184.016 0.64
  187.0032 C7H6ClNO3+ 1 187.0031 0.71
  212.0345 C9H9ClN2O2+ 1 212.0347 -0.9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  63.0227 70985.3 89
  65.0384 17738.5 22
  72.0806 8078.5 10
  72.9838 10382.9 13
  78.0338 258652.1 326
  80.0495 5165.5 6
  82.0288 4460.5 5
  90.0338 246528.6 310
  91.0417 11877.8 14
  92.0495 15762.9 19
  93.0573 72114.5 90
  98.9996 95221.6 120
  105.0448 60915.6 76
  106.0287 5226.1 6
  108.0444 37424.6 47
  113.0027 792493.8 999
  114.0104 9581 12
  119.0604 10010.5 12
  120.0444 18385.7 23
  121.0521 3328.1 4
  126.0106 55648.9 70
  127.0184 22697.5 28
  128.0262 26860.3 33
  129.0103 26410.1 33
  133.0395 8434 10
  140.0137 56395.7 71
  140.9976 611516.9 770
  144.0212 13141.8 16
  147.0553 4416.9 5
  148.0632 19658.2 24
  154.0055 31128.7 39
  155.0132 3495.4 4
  156.021 27333.4 34
  168.0086 286296.8 360
  168.9926 69138.1 87
  170.0004 26200.2 33
  181.0164 14791.4 18
  182.0243 5830.6 7
  183.0321 11980.8 15
  184.0161 88800.7 111
  187.0032 25867.5 32
  212.0345 8919.2 11
//