ACCESSION: MSBNK-HBM4EU-HB002814
RECORD_TITLE: Metoclopramide; LC-ESI-QFT; MS2; CE: CE90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE90
AC$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$SPLASH: splash10-004i-9100000000-1e6625955d75da3d59a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.4
  51.0235 C4H3+ 1 51.0229 10.46
  52.0186 C3H2N+ 1 52.0182 8.98
  53.0025 ClH4N+ 2 53.0027 -2.93
  53.0263 C3H3N+ 1 53.026 6.1
  54.0343 C3H4N+ 1 54.0338 7.9
  62.0152 C5H2+ 1 62.0151 0.88
  63.0233 C5H3+ 1 63.0229 6.64
  64.0184 C4H2N+ 1 64.0182 3.7
  65.0387 C5H5+ 1 65.0386 1.45
  66.0464 C5H6+ 1 66.0464 0.17
  68.0134 ClH5N2+ 2 68.0136 -2.91
  72.984 C3H2Cl+ 1 72.984 0.94
  75.0226 C6H3+ 1 75.0229 -4.63
  76.018 C5H2N+ 1 76.0182 -1.68
  78.034 C5H4N+ 1 78.0338 2.62
  80.013 C4H2NO+ 2 80.0131 -0.71
  80.0497 C5H6N+ 1 80.0495 2.91
  81.0336 C5H5O+ 2 81.0335 1.56
  82.0288 C4H4NO+ 2 82.0287 0.66
  86.9997 C4H4Cl+ 1 86.9996 0.54
  87.995 C3H3ClN+ 2 87.9949 1.75
  88.9788 C3H2ClO+ 2 88.9789 -0.55
  90.0108 C3H5ClN+ 2 90.0105 3.66
  90.0334 C6H4N+ 1 90.0338 -4.44
  91.0419 C6H5N+ 1 91.0417 2.2
  92.0497 C6H6N+ 1 92.0495 2.59
  92.0615 C7H8+ 1 92.0621 -5.52
  93.0575 C6H7N+ 1 93.0573 1.89
  94.0411 C6H6O+ 3 94.0413 -2.26
  96.0441 C5H6NO+ 2 96.0444 -3.32
  98.9999 C5H4Cl+ 1 98.9996 3.17
  99.9952 C4H3ClN+ 2 99.9949 3.32
  105.0447 C6H5N2+ 1 105.0447 0.02
  108.0438 C6H6NO+ 2 108.0444 -5.2
  113.0023 C8HO+ 2 113.0022 0.63
  114.0106 C5H5ClN+ 2 114.0105 0.68
  115.9902 C4H3ClNO+ 2 115.9898 3.85
  118.0057 C4H5ClNO+ 2 118.0054 2.58
  119.061 C7H7N2+ 2 119.0604 5.03
  120.0443 C7H6NO+ 2 120.0444 -0.82
  126.011 C6H5ClN+ 2 126.0105 3.55
  127.018 C9H3O+ 3 127.0178 1.02
  127.9893 C8O2+ 2 127.9893 0.45
  128.9977 C5H4ClNO+ 2 128.9976 0.48
  129.0102 C6H6ClO+ 3 129.0102 -0.04
  139.0053 C9HNO+ 2 139.0053 0.35
  140.0135 C6H5ClN2+ 2 140.0136 -0.78
  140.9975 C6H4ClNO+ 2 140.9976 -0.68
  144.022 C6H7ClNO+ 2 144.0211 6.76
  144.9923 C5H4ClNO2+ 1 144.9925 -1.59
  153.021 C10H3NO+ 2 153.0209 0.6
  156.02 C10H4O2+ 3 156.0206 -3.81
  158.9958 C5H4ClN2O2+ 1 158.9956 1.64
  168.0096 C7H5ClN2O+ 2 168.0085 6.57
  170.0356 C11H6O2+ 3 170.0362 -3.59
  171.0327 C7H8ClN2O+ 2 171.032 4.44
  172.0151 C7H7ClNO2+ 2 172.016 -5.22
  172.0322 C14H4+ 1 172.0308 8.46
  173.0104 C6H6ClN2O2+ 1 173.0112 -5.05
  187.0042 C13HNO+ 2 187.0053 -5.71
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.0156 29467.1 16
  51.0235 70679.8 40
  52.0186 80825 46
  53.0025 13592.7 7
  53.0263 2745.7 1
  54.0343 88967.9 51
  62.0152 14031 8
  63.0233 269246.5 154
  64.0184 50524.8 28
  65.0387 52912 30
  66.0464 29178.5 16
  68.0134 3837.4 2
  72.984 118114 67
  75.0226 7473.8 4
  76.018 4171.8 2
  78.034 1741418.9 999
  80.013 5359.5 3
  80.0497 4479.7 2
  81.0336 28615.5 16
  82.0288 145748.4 83
  86.9997 6375.9 3
  87.995 50909 29
  88.9788 4019.8 2
  90.0108 25645.5 14
  90.0334 72642 41
  91.0419 27526.7 15
  92.0497 19192.6 11
  92.0615 4901.6 2
  93.0575 52200.1 29
  94.0411 10032 5
  96.0441 30836.6 17
  98.9999 63223 36
  99.9952 7641.4 4
  105.0447 72651.1 41
  108.0438 30966.6 17
  113.0023 37205 21
  114.0106 18399 10
  115.9902 40845.2 23
  118.0057 8164.6 4
  119.061 11829.9 6
  120.0443 3379.5 1
  126.011 4924.7 2
  127.018 9824.4 5
  127.9893 19807.3 11
  128.9977 3959.4 2
  129.0102 5512.3 3
  139.0053 14984.5 8
  140.0135 22020.1 12
  140.9975 85298.6 48
  144.022 5026.9 2
  144.9923 85838.6 49
  153.021 7859.4 4
  156.02 4555.4 2
  158.9958 5785.7 3
  168.0096 18947.1 10
  170.0356 14678.3 8
  171.0327 14342.7 8
  172.0151 12169.3 6
  172.0322 4402.6 2
  173.0104 9842.4 5
  187.0042 4508.9 2
//