ACCESSION: MSBNK-HBM4EU-HB001236
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-00l6-1900000000-9678c345b491c9f14442
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.78
  65.0384 C5H5+ 1 65.0386 -2.5
  72.0807 C4H10N+ 1 72.0808 -0.97
  78.0338 C5H4N+ 1 78.0338 -0.7
  80.0495 C5H6N+ 1 80.0495 0.46
  82.0287 C4H4NO+ 1 82.0287 -0.86
  90.0338 C6H4N+ 1 90.0338 0.25
  91.0418 C6H5N+ 1 91.0417 1.47
  92.0495 C6H6N+ 1 92.0495 0.19
  93.0573 C6H7N+ 1 93.0573 0.01
  98.9996 C5H4Cl+ 1 98.9996 0.16
  100.1121 C6H14N+ 1 100.1121 0.21
  105.0448 C6H5N2+ 1 105.0447 0.71
  108.0444 C6H6NO+ 2 108.0444 0.18
  110.9995 C6H4Cl+ 1 110.9996 -1.04
  113.0027 C5H4ClN+ 2 113.0027 0.34
  114.0106 C5H5ClN+ 1 114.0105 0.96
  119.0604 C7H7N2+ 1 119.0604 -0.19
  120.0444 C7H6NO+ 2 120.0444 -0.25
  121.0524 C7H7NO+ 2 121.0522 1.47
  126.0105 C6H5ClN+ 2 126.0105 0.12
  127.0183 C6H6ClN+ 2 127.0183 -0.06
  128.0262 C6H7ClN+ 2 128.0262 0.29
  129.0101 C6H6ClO+ 1 129.0102 -0.15
  133.0392 C7H5N2O+ 1 133.0396 -3.36
  140.0137 C6H5ClN2+ 2 140.0136 0.86
  140.9976 C6H4ClNO+ 2 140.9976 0.14
  142.0014 CH5ClN3O3+ 1 142.0014 -0.11
  144.0211 C6H7ClNO+ 2 144.0211 0.04
  147.0552 C8H7N2O+ 2 147.0553 -0.29
  148.0631 C8H8N2O+ 2 148.0631 0.22
  154.0055 C7H5ClNO+ 2 154.0054 0.55
  155.0133 C7H6ClNO+ 2 155.0132 0.16
  156.0211 C7H7ClNO+ 2 156.0211 0.06
  168.0086 C7H5ClN2O+ 2 168.0085 0.36
  168.9925 C7H4ClNO2+ 1 168.9925 -0.05
  170.0003 C7H5ClNO2+ 1 170.0003 -0.14
  181.0165 C8H6ClN2O+ 2 181.0163 1.16
  182.0242 C8H7ClN2O+ 2 182.0241 0.41
  183.0321 C8H8ClN2O+ 2 183.032 0.51
  184.0161 C8H7ClNO2+ 1 184.016 0.55
  187.0031 C7H6ClNO3+ 1 187.0031 0.22
  211.0269 C9H8ClN2O2+ 1 211.0269 0.17
  212.0348 C9H9ClN2O2+ 1 212.0347 0.4
  227.0582 C10H12ClN2O2+ 1 227.0582 0.23
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  63.0228 27182.9 37
  65.0384 11027.3 15
  72.0807 14567.9 20
  78.0338 45173.9 62
  80.0495 5766.2 7
  82.0287 2395.3 3
  90.0338 206445.2 284
  91.0418 4687 6
  92.0495 21488.5 29
  93.0573 83787.1 115
  98.9996 50066.6 69
  100.1121 17008.8 23
  105.0448 21613.4 29
  108.0444 43421.8 59
  110.9995 4500.2 6
  113.0027 336963 465
  114.0106 4246.9 5
  119.0604 5363.2 7
  120.0444 27233.6 37
  121.0524 7498.4 10
  126.0105 143655 198
  127.0183 16234.7 22
  128.0262 59421.5 82
  129.0101 34907.1 48
  133.0392 3153 4
  140.0137 28988.5 40
  140.9976 723683.4 999
  142.0014 5462.7 7
  144.0211 44054.6 60
  147.0552 10778.5 14
  148.0631 54188.3 74
  154.0055 75739.2 104
  155.0133 6931.9 9
  156.0211 93771.5 129
  168.0086 477778.2 659
  168.9925 166275.7 229
  170.0003 55376.4 76
  181.0165 17164.3 23
  182.0242 25065 34
  183.0321 57824.4 79
  184.0161 530180.8 731
  187.0031 60384.2 83
  211.0269 15089.9 20
  212.0348 88536 122
  227.0582 4720.3 6
//