ACCESSION: MSBNK-HBM4EU-HB001238
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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$SPLASH: splash10-01ox-2900000000-d1bbebbe6ce1df47e440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.72
  65.0384 C5H5+ 1 65.0386 -2.38
  72.0808 C4H10N+ 1 72.0808 -0.12
  72.9838 C3H2Cl+ 1 72.984 -1.48
  78.0338 C5H4N+ 1 78.0338 -0.01
  80.0496 C5H6N+ 1 80.0495 1.89
  90.0339 C6H4N+ 1 90.0338 0.59
  91.0417 C6H5N+ 1 91.0417 0.3
  92.0495 C6H6N+ 1 92.0495 0.27
  93.0573 C6H7N+ 1 93.0573 0.34
  98.9997 C5H4Cl+ 1 98.9996 0.47
  100.1122 C6H14N+ 1 100.1121 1.66
  105.0448 C6H5N2+ 1 105.0447 0.5
  106.0289 C6H4NO+ 2 106.0287 1.42
  108.0445 C6H6NO+ 2 108.0444 0.6
  110.9998 C6H4Cl+ 1 110.9996 1.58
  113.0027 C5H4ClN+ 2 113.0027 0.61
  114.0105 C5H5ClN+ 2 114.0105 0.29
  119.0604 C7H7N2+ 1 119.0604 0.2
  120.0444 C7H6NO+ 2 120.0444 0.39
  121.0521 C7H7NO+ 2 121.0522 -0.93
  126.0106 C6H5ClN+ 2 126.0105 0.49
  127.0184 C6H6ClN+ 2 127.0183 0.78
  128.0262 C6H7ClN+ 2 128.0262 0.41
  129.0103 C6H6ClO+ 1 129.0102 0.79
  133.0393 C7H5N2O+ 1 133.0396 -2.44
  140.0137 C6H5ClN2+ 2 140.0136 0.97
  140.9977 C6H4ClNO+ 2 140.9976 0.57
  142.0021 CH5ClN3O3+ 1 142.0014 4.94
  144.0212 C6H7ClNO+ 2 144.0211 0.78
  147.0555 C8H7N2O+ 2 147.0553 1.16
  148.0631 C8H8N2O+ 2 148.0631 0.12
  154.0055 C7H5ClNO+ 2 154.0054 0.74
  156.0212 C7H7ClNO+ 2 156.0211 0.65
  168.0086 C7H5ClN2O+ 2 168.0085 0.63
  168.9925 C7H4ClNO2+ 1 168.9925 0.22
  170.0004 C7H5ClNO2+ 1 170.0003 0.13
  181.0163 C8H6ClN2O+ 2 181.0163 -0.02
  182.0242 C8H7ClN2O+ 2 182.0241 0.58
  183.0322 C8H8ClN2O+ 2 183.032 1.18
  184.0161 C8H7ClNO2+ 1 184.016 0.8
  187.0032 C7H6ClNO3+ 1 187.0031 0.71
  211.027 C9H8ClN2O2+ 1 211.0269 0.6
  212.035 C9H9ClN2O2+ 1 212.0347 1.26
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  63.0228 46346.1 62
  65.0384 13224.6 17
  72.0808 10276.9 13
  72.9838 3705.2 5
  78.0338 108250.7 146
  80.0496 6811.2 9
  90.0339 252380.5 341
  91.0417 10897.8 14
  92.0495 19293.4 26
  93.0573 82607.9 111
  98.9997 74155.1 100
  100.1122 6439.4 8
  105.0448 41196.6 55
  106.0289 7149.2 9
  108.0445 47528.4 64
  110.9998 5446.4 7
  113.0027 600638.4 813
  114.0105 8132.2 11
  119.0604 8855.6 11
  120.0444 19913.7 26
  121.0521 4187.9 5
  126.0106 99498.3 134
  127.0184 18111.4 24
  128.0262 43004.6 58
  129.0103 27588.8 37
  133.0393 4513.9 6
  140.0137 44492.7 60
  140.9977 737820.1 999
  142.0021 6059.6 8
  144.0212 28777.1 38
  147.0555 7332.1 9
  148.0631 37470 50
  154.0055 52253.7 70
  156.0212 57196.7 77
  168.0086 389818.9 527
  168.9925 112602.5 152
  170.0004 40477 54
  181.0163 15646.2 21
  182.0242 12889.5 17
  183.0322 24371 32
  184.0161 234212.6 317
  187.0032 39206.3 53
  211.027 7684.6 10
  212.035 25952.8 35
//