ACCESSION: MSBNK-HBM4EU-HB001248
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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$SPLASH: splash10-03fr-6900000000-e77da8f69ec243904be8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.85
  54.0336 C3H4N+ 1 54.0338 -4.29
  63.0228 C5H3+ 1 63.0229 -2.63
  64.018 C4H2N+ 1 64.0182 -2.07
  65.0384 C5H5+ 1 65.0386 -1.97
  66.0463 C5H6+ 1 66.0464 -1.96
  72.0808 C4H10N+ 1 72.0808 0.32
  72.9839 C3H2Cl+ 1 72.984 -1.16
  78.0338 C5H4N+ 1 78.0338 -0.57
  80.0493 C5H6N+ 1 80.0495 -2.57
  90.0338 C6H4N+ 1 90.0338 0.19
  91.0417 C6H5N+ 1 91.0417 0.35
  92.0496 C6H6N+ 1 92.0495 1.17
  93.0573 C6H7N+ 1 93.0573 0.35
  98.9996 C5H4Cl+ 1 98.9996 0.44
  105.0448 C6H5N2+ 1 105.0447 0.25
  106.0289 C6H4NO+ 2 106.0287 1.46
  108.0444 C6H6NO+ 2 108.0444 0.53
  111.008 C2H6ClNO2+ 1 111.0082 -1.1
  113.0027 C5H4ClN+ 2 113.0027 0.32
  114.0105 C5H5ClN+ 2 114.0105 -0.28
  119.0605 C7H7N2+ 1 119.0604 0.74
  120.0444 C7H6NO+ 2 120.0444 -0.26
  126.0106 C6H5ClN+ 2 126.0105 1.07
  127.0184 C6H6ClN+ 2 127.0183 0.53
  128.0262 C6H7ClN+ 2 128.0262 0.11
  129.0102 C6H6ClO+ 1 129.0102 0.52
  133.0396 C7H5N2O+ 2 133.0396 -0.66
  139.0057 C6H4ClN2+ 2 139.0058 -0.49
  140.0136 C6H5ClN2+ 2 140.0136 0.38
  140.9976 C6H4ClNO+ 2 140.9976 0.08
  144.0213 C6H7ClNO+ 2 144.0211 1.52
  153.0214 C7H6ClN2+ 2 153.0214 -0.1
  154.0054 C7H5ClNO+ 2 154.0054 0.15
  156.0213 C7H7ClNO+ 2 156.0211 1.34
  168.0086 C7H5ClN2O+ 2 168.0085 0.41
  168.9924 C7H4ClNO2+ 1 168.9925 -0.64
  169.0128 C2H6ClN4O3+ 1 169.0123 3.18
  170.0003 C7H5ClNO2+ 1 170.0003 -0.1
  174.136 C8H18N2O2+ 2 174.1363 -1.41
  181.0162 C8H6ClN2O+ 2 181.0163 -0.76
  183.031 C11H5NO2+ 1 183.0315 -2.75
  184.0158 C8H7ClNO2+ 1 184.016 -0.87
  187.0026 C7H6ClNO3+ 2 187.0031 -2.67
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0228 3985.6 5
  54.0336 2838.9 4
  63.0228 92196.5 132
  64.018 8520.7 12
  65.0384 12355.7 17
  66.0463 3988.2 5
  72.0808 2332.7 3
  72.9839 23414.9 33
  78.0338 551526.1 792
  80.0493 2311.1 3
  90.0338 153361.2 220
  91.0417 12420.9 17
  92.0496 12930 18
  93.0573 45555 65
  98.9996 71134.9 102
  105.0448 62688.4 90
  106.0289 3405.3 4
  108.0444 21062.8 30
  111.008 3813.6 5
  113.0027 695257.6 999
  114.0105 13801.3 19
  119.0605 3112 4
  120.0444 6503.5 9
  126.0106 12366.2 17
  127.0184 15827.2 22
  128.0262 6828.2 9
  129.0102 6977 10
  133.0396 8373.2 12
  139.0057 9586.1 13
  140.0136 44307.4 63
  140.9976 231964.6 333
  144.0213 3319.2 4
  153.0214 3330.4 4
  154.0054 8054 11
  156.0213 4331 6
  168.0086 75323.4 108
  168.9924 11266.7 16
  169.0128 3380.6 4
  170.0003 4001 5
  174.136 2981.6 4
  181.0162 8051 11
  183.031 3310.3 4
  184.0158 9167.6 13
  187.0026 3428.1 4
//