ACCESSION: MSBNK-HBM4EU-HB002811
RECORD_TITLE: Metoclopramide; LC-ESI-QFT; MS2; CE: CE45; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: INTERNAL_ID 10
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(Cl)=C(N)C=C1OC
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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.388 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$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 2.11.3.1

PK$SPLASH: splash10-001i-0910000000-c4258150f6e2bb6311da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0189 C3H2N+ 1 52.0182 14.68
  54.0342 C3H4N+ 1 54.0338 7.58
  63.0233 C5H3+ 1 63.0229 6.64
  65.0386 C5H5+ 1 65.0386 0.94
  72.081 C4H10N+ 1 72.0808 2.72
  74.0465 C2H6N2O+ 1 74.0475 -12.72
  75.0441 C3H7O2+ 2 75.0441 1.17
  78.034 C5H4N+ 1 78.0338 2.67
  80.0497 C5H6N+ 1 80.0495 2.72
  82.0288 C4H4NO+ 2 82.0287 1.31
  87.995 C3H3ClN+ 2 87.9949 1.29
  90.0108 C3H5ClN+ 2 90.0105 3.45
  90.0336 C6H4N+ 1 90.0338 -2.88
  92.05 C6H6N+ 1 92.0495 5.85
  92.0615 C7H8+ 1 92.0621 -5.71
  93.0582 C6H7N+ 1 93.0573 9.22
  99.0001 C5H4Cl+ 1 98.9996 5.09
  100.112 C6H14N+ 1 100.1121 -0.82
  102.0104 C4H5ClN+ 2 102.0105 -0.58
  105.0448 C6H5N2+ 1 105.0447 0.56
  108.0439 C6H6NO+ 2 108.0444 -4.68
  110.9999 C6H4Cl+ 1 110.9996 2.23
  113.0024 C8HO+ 2 113.0022 1.64
  114.0107 C5H5ClN+ 2 114.0105 2.09
  115.9901 C4H3ClNO+ 2 115.9898 3.16
  119.061 C7H7N2+ 2 119.0604 4.84
  120.0444 C7H6NO+ 2 120.0444 -0.27
  120.068 C7H8N2+ 1 120.0682 -1.85
  121.0525 C4H10ClN2+ 2 121.0527 -1.97
  124.039 C6H6NO2+ 2 124.0393 -2.16
  126.0108 C6H5ClN+ 2 126.0105 2.47
  128.0261 C6H7ClN+ 3 128.0262 -0.15
  129.0102 C6H6ClO+ 3 129.0102 0.2
  138.9944 C7H4ClO+ 2 138.9945 -0.82
  140.0135 C6H5ClN2+ 2 140.0136 -0.48
  140.9978 C6H4ClNO+ 2 140.9976 1.32
  144.0204 C9H4O2+ 3 144.0206 -1.02
  147.0544 C8H7N2O+ 2 147.0553 -5.77
  148.0631 C8H8N2O+ 3 148.0631 0.02
  154.0061 C7H5ClNO+ 2 154.0054 4.27
  156.0218 C7H7ClNO+ 2 156.0211 4.77
  168.0095 C7H5ClN2O+ 2 168.0085 5.75
  168.9927 C7H4ClNO2+ 1 168.9925 0.94
  169.9998 C7H5ClNO2+ 2 170.0003 -3.01
  181.0169 C8H6ClN2O+ 2 181.0163 3.1
  182.0237 C11H4NO2+ 2 182.0237 0.35
  183.032 C8H8ClN2O+ 2 183.032 0.11
  184.0155 C8H7ClNO2+ 3 184.016 -2.63
  211.0252 C9H8ClN2O2+ 1 211.0269 -7.86
  212.0349 C9H9ClN2O2+ 1 212.0347 0.99
  224.0285 C14H7ClN+ 1 224.0262 10.47
  225.0242 C13H6ClN2+ 1 225.0214 12.59
  227.0585 C10H12ClN2O2+ 1 227.0582 1.42
  228.0233 C13H7ClNO+ 1 228.0211 9.83
  229.0178 C12H6ClN2O+ 1 229.0163 6.32
  230.0214 C12H7ClN2O+ 1 230.0241 -11.89
  230.9973 C11H4ClN2O2+ 1 230.9956 7.38
  249.0084 C14H4ClN3+ 1 249.0088 -1.78
  268.9975 C13H4ClN3O2+ 1 268.9987 -4.12
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  52.0189 3378.1 1
  54.0342 29096.7 14
  63.0233 22216.2 10
  65.0386 16887.7 8
  72.081 22890.1 11
  74.0465 6980.7 3
  75.0441 3956 1
  78.034 23143.1 11
  80.0497 11986.9 5
  82.0288 31424.6 15
  87.995 15706.6 7
  90.0108 3801.5 1
  90.0336 74366.5 36
  92.05 35564.1 17
  92.0615 11238.1 5
  93.0582 101354.2 49
  99.0001 17943.5 8
  100.112 39985.2 19
  102.0104 7146.5 3
  105.0448 11180.8 5
  108.0439 76560.8 37
  110.9999 5070.9 2
  113.0024 7096.3 3
  114.0107 5329.1 2
  115.9901 6982.8 3
  119.061 7075.1 3
  120.0444 75087.9 36
  120.068 4430.1 2
  121.0525 7373.2 3
  124.039 8409.8 4
  126.0108 66884.1 32
  128.0261 121479 59
  129.0102 55617.4 27
  138.9944 7007.8 3
  140.0135 9375.9 4
  140.9978 546616.5 267
  144.0204 187887.3 92
  147.0544 25437 12
  148.0631 151865.1 74
  154.0061 85803.9 42
  156.0218 321358.2 157
  168.0095 451241.7 221
  168.9927 20038.9 9
  169.9998 116573.3 57
  181.0169 23035.6 11
  182.0237 44121.2 21
  183.032 434218.9 212
  184.0155 2038406.2 999
  211.0252 45005.5 22
  212.0349 569506.9 279
  224.0285 13466.2 6
  225.0242 10899.1 5
  227.0585 159077.5 77
  228.0233 18422.6 9
  229.0178 20531.8 10
  230.0214 32683.9 16
  230.9973 10285.4 5
  249.0084 5708.6 2
  268.9975 13306.5 6
//