ACCESSION: MSBNK-HBM4EU-HB001223
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 2.916 min
AC$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: splash10-001i-0910000000-f6ab19c7d59c0d4c87b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0226 C5H3+ 1 63.0229 -4.94
72.0806 C4H10N+ 1 72.0808 -3.03
90.0338 C6H4N+ 1 90.0338 -0.66
92.0495 C6H6N+ 1 92.0495 0.11
93.0572 C6H7N+ 1 93.0573 -0.63
100.112 C6H14N+ 1 100.1121 -0.57
108.0443 C6H6NO+ 1 108.0444 -0.67
113.0026 C5H4ClN+ 2 113.0027 -0.44
120.0443 C7H6NO+ 2 120.0444 -0.46
126.0105 C6H5ClN+ 2 126.0105 -0.2
128.0261 C6H7ClN+ 2 128.0262 -0.54
129.0101 C6H6ClO+ 1 129.0102 -0.84
140.9975 C6H4ClNO+ 2 140.9976 -0.38
144.021 C6H7ClNO+ 2 144.0211 -0.49
147.0553 C8H7N2O+ 2 147.0553 -0.11
148.063 C8H8N2O+ 2 148.0631 -0.53
154.0053 C7H5ClNO+ 2 154.0054 -0.74
156.021 C7H7ClNO+ 2 156.0211 -0.53
168.0084 C7H5ClN2O+ 2 168.0085 -0.37
168.9924 C7H4ClNO2+ 1 168.9925 -0.68
170.0002 C7H5ClNO2+ 1 170.0003 -0.85
182.024 C8H7ClN2O+ 2 182.0241 -0.52
183.032 C8H8ClN2O+ 2 183.032 0.25
184.0159 C8H7ClNO2+ 1 184.016 -0.45
187.0029 C7H6ClNO3+ 1 187.0031 -0.76
211.0268 C9H8ClN2O2+ 1 211.0269 -0.19
212.0346 C9H9ClN2O2+ 1 212.0347 -0.32
227.0581 C10H12ClN2O2+ 1 227.0582 -0.5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
63.0226 3140.5 1
72.0806 11946.2 6
90.0338 35471.8 19
92.0495 8538.6 4
93.0572 33844.4 18
100.112 43982 24
108.0443 7654.8 4
113.0026 14473.8 7
120.0443 21374 11
126.0105 89861.1 49
128.0261 42340.7 23
129.0101 12164.9 6
140.9975 217105.1 119
144.021 38436.1 21
147.0553 9919 5
148.063 61077.3 33
154.0053 48119.7 26
156.021 143028.9 78
168.0084 230792.9 127
168.9924 125808.2 69
170.0002 47200.5 26
182.024 25403.8 14
183.032 380760.9 210
184.0159 1810959 999
187.0029 42612.9 23
211.0268 20382.5 11
212.0346 468764.3 258
227.0581 237058.8 130
//
