ACCESSION: MSBNK-HBM4EU-HB001246
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 135%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$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$SPLASH: splash10-03dl-4900000000-beeb5db25620b4225bfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -0.79
  54.0337 C3H4N+ 1 54.0338 -2.88
  63.0228 C5H3+ 1 63.0229 -1.96
  64.0181 C4H2N+ 1 64.0182 -1.95
  65.0385 C5H5+ 1 65.0386 -1.62
  66.0461 C5H6+ 1 66.0464 -4.38
  72.0808 C4H10N+ 1 72.0808 0.85
  72.9839 C3H2Cl+ 1 72.984 -1.05
  78.0338 C5H4N+ 1 78.0338 0.11
  80.0494 C5H6N+ 1 80.0495 -0.56
  82.0288 C4H4NO+ 1 82.0287 0.47
  86.9995 C4H4Cl+ 1 86.9996 -1.44
  90.0339 C6H4N+ 1 90.0338 0.7
  91.0416 C6H5N+ 1 91.0417 -0.4
  92.0495 C6H6N+ 1 92.0495 0.01
  93.0574 C6H7N+ 1 93.0573 0.84
  98.9997 C5H4Cl+ 1 98.9996 0.67
  105.0448 C6H5N2+ 1 105.0447 1.05
  106.0289 C6H4NO+ 2 106.0287 1.6
  108.0445 C6H6NO+ 2 108.0444 1.1
  113.0028 C5H4ClN+ 1 113.0027 0.79
  114.0061 ClH5N3O2+ 1 114.0065 -3.54
  114.0106 C5H5ClN+ 2 114.0105 0.52
  119.0604 C7H7N2+ 1 119.0604 0.1
  120.0446 C7H6NO+ 2 120.0444 1.71
  126.0106 C6H5ClN+ 2 126.0105 0.59
  127.0184 C6H6ClN+ 2 127.0183 0.71
  128.0262 C6H7ClN+ 2 128.0262 0.59
  129.0103 C6H6ClO+ 1 129.0102 0.99
  139.0058 C6H4ClN2+ 2 139.0058 0.06
  140.0137 C6H5ClN2+ 2 140.0136 1.14
  140.9977 C6H4ClNO+ 2 140.9976 0.51
  144.021 C6H7ClNO+ 2 144.0211 -0.82
  148.0633 C8H8N2O+ 2 148.0631 1.31
  153.0221 C7H6ClN2+ 1 153.0214 4.79
  154.0054 C7H5ClNO+ 2 154.0054 -0.35
  156.0212 C7H7ClNO+ 2 156.0211 0.56
  168.0086 C7H5ClN2O+ 2 168.0085 0.5
  168.9927 C7H4ClNO2+ 1 168.9925 1.35
  169.0119 C2H6ClN4O3+ 1 169.0123 -2.24
  170.0008 C7H5ClNO2+ 1 170.0003 2.69
  181.0164 C8H6ClN2O+ 2 181.0163 0.42
  183.0322 C11H5NO2+ 2 183.0315 3.92
  184.0161 C8H7ClNO2+ 1 184.016 0.71
  187.0033 C7H6ClNO3+ 1 187.0031 1.41
  212.0331 C7H7ClN5O+ 2 212.0334 -1.13
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  52.0181 1992 2
  54.0337 2673.8 3
  63.0228 80108.7 106
  64.0181 4371 5
  65.0385 16901 22
  66.0461 3334.8 4
  72.0808 4476 5
  72.9839 15117.4 20
  78.0338 385142.9 513
  80.0494 3881 5
  82.0288 3314.2 4
  86.9995 2560.9 3
  90.0339 191081.5 254
  91.0416 12716.8 16
  92.0495 12601 16
  93.0574 53747.1 71
  98.9997 81059.6 108
  105.0448 62356.7 83
  106.0289 6134.7 8
  108.0445 27203.8 36
  113.0028 749774.6 999
  114.0061 10243 13
  114.0106 12766.7 17
  119.0604 6915.5 9
  120.0446 9112.7 12
  126.0106 25524 34
  127.0184 17170.3 22
  128.0262 13669.6 18
  129.0103 11632.6 15
  139.0058 8015.4 10
  140.0137 45456.4 60
  140.9977 381683.8 508
  144.021 6446.6 8
  148.0633 11547.7 15
  153.0221 4356.6 5
  154.0054 16970.3 22
  156.0212 13199.1 17
  168.0086 144878.9 193
  168.9927 28801.8 38
  169.0119 3408.5 4
  170.0008 12247.4 16
  181.0164 8561.7 11
  183.0322 4053.8 5
  184.0161 27487 36
  187.0033 10338 13
  212.0331 2459.8 3
//