ACCESSION: MSBNK-HBM4EU-HB001235
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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 2.847 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1474
MS$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$SPLASH: splash10-01ox-2900000000-3439e6faf0687ae95d26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -2.07
  63.0228 C5H3+ 1 63.0229 -2.61
  65.0384 C5H5+ 1 65.0386 -2.25
  72.0807 C4H10N+ 1 72.0808 -0.67
  78.0338 C5H4N+ 1 78.0338 -0.32
  80.0495 C5H6N+ 1 80.0495 -0.04
  90.0339 C6H4N+ 1 90.0338 0.31
  91.0417 C6H5N+ 1 91.0417 0.04
  92.0495 C6H6N+ 1 92.0495 0.77
  93.0573 C6H7N+ 1 93.0573 0.25
  98.9996 C5H4Cl+ 1 98.9996 0.41
  100.1123 C6H14N+ 1 100.1121 1.75
  105.0448 C6H5N2+ 1 105.0447 0.45
  106.0291 C6H4NO+ 2 106.0287 3.25
  108.0444 C6H6NO+ 2 108.0444 0.04
  110.9996 C6H4Cl+ 1 110.9996 0.26
  113.0027 C5H4ClN+ 2 113.0027 0.33
  114.0105 C5H5ClN+ 2 114.0105 -0.12
  119.0602 C7H7N2+ 1 119.0604 -1.14
  120.0444 C7H6NO+ 2 120.0444 0.38
  121.0524 C7H7NO+ 2 121.0522 1.39
  126.0105 C6H5ClN+ 2 126.0105 0.08
  127.0183 C6H6ClN+ 2 127.0183 0.07
  128.0261 C6H7ClN+ 2 128.0262 -0.18
  129.0102 C6H6ClO+ 1 129.0102 0.45
  133.0395 C7H5N2O+ 2 133.0396 -1.33
  140.0137 C6H5ClN2+ 2 140.0136 0.66
  140.9976 C6H4ClNO+ 2 140.9976 -0.05
  142.0015 CH5ClN3O3+ 1 142.0014 0.77
  144.021 C6H7ClNO+ 2 144.0211 -0.57
  147.0556 C8H7N2O+ 2 147.0553 1.91
  148.0631 C8H8N2O+ 2 148.0631 -0.06
  154.0055 C7H5ClNO+ 2 154.0054 0.53
  155.0132 C7H6ClNO+ 2 155.0132 -0.35
  156.0211 C7H7ClNO+ 2 156.0211 -0.04
  168.0086 C7H5ClN2O+ 2 168.0085 0.36
  168.9925 C7H4ClNO2+ 1 168.9925 0.04
  170.0003 C7H5ClNO2+ 1 170.0003 -0.03
  181.0163 C8H6ClN2O+ 2 181.0163 -0.2
  182.0244 C8H7ClN2O+ 2 182.0241 1.25
  183.0323 C8H8ClN2O+ 2 183.032 2.01
  184.0161 C8H7ClNO2+ 1 184.016 0.56
  187.0031 C7H6ClNO3+ 1 187.0031 0.24
  212.0349 C9H9ClN2O2+ 1 212.0347 0.71
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  54.0337 3413.8 5
  63.0228 58355.1 92
  65.0384 11754.9 18
  72.0807 7681.7 12
  78.0338 169401.6 269
  80.0495 6966.2 11
  90.0339 232661.3 369
  91.0417 10134.2 16
  92.0495 16430.5 26
  93.0573 74132.6 117
  98.9996 76939.7 122
  100.1123 4823.3 7
  105.0448 40880.2 64
  106.0291 5702.6 9
  108.0444 39758.4 63
  110.9996 3456.9 5
  113.0027 615726.8 978
  114.0105 8989.4 14
  119.0602 8222.9 13
  120.0444 18518 29
  121.0524 3953.6 6
  126.0105 75230.2 119
  127.0183 19968.7 31
  128.0261 32778.7 52
  129.0102 25160.6 39
  133.0395 6081.6 9
  140.0137 49489.1 78
  140.9976 628844.8 999
  142.0015 8897.8 14
  144.021 20812 33
  147.0556 6655.5 10
  148.0631 25255.9 40
  154.0055 42753.6 67
  155.0132 3114.1 4
  156.0211 37073.1 58
  168.0086 315221.3 500
  168.9925 80537.4 127
  170.0003 27261.2 43
  181.0163 15318.5 24
  182.0244 8156.3 12
  183.0323 14519.6 23
  184.0161 136480.6 216
  187.0031 22928.5 36
  212.0349 12571.9 19
//