ACCESSION: MSBNK-HBM4EU-HB001255
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 180%; 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 180% (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$CHROMATOGRAPHY: RETENTION_TIME 2.819 min
AC$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: splash10-004i-9200000000-aabb8e28b8114d909b6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.95
64.018 C4H2N+ 1 64.0182 -3.17
65.0385 C5H5+ 1 65.0386 -0.78
72.9838 C3H2Cl+ 1 72.984 -1.61
78.0338 C5H4N+ 1 78.0338 -0.77
90.0338 C6H4N+ 1 90.0338 -0.49
91.0416 C6H5N+ 1 91.0417 -0.47
92.0494 C6H6N+ 1 92.0495 -1.05
93.0572 C6H7N+ 1 93.0573 -1.38
98.9997 C5H4Cl+ 1 98.9996 0.48
105.0446 C6H5N2+ 1 105.0447 -0.95
113.0027 C5H4ClN+ 2 113.0027 -0.09
139.0056 C6H4ClN2+ 2 139.0058 -0.84
140.9976 C6H4ClNO+ 2 140.9976 -0.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
63.0227 23450.7 69
64.018 5003.2 14
65.0385 4337.7 12
72.9838 13869.6 41
78.0338 334967.7 999
90.0338 12282.3 36
91.0416 5217.2 15
92.0494 3280.4 9
93.0572 3322.6 9
98.9997 9765.1 29
105.0446 10511.6 31
113.0027 90938.9 271
139.0056 3917.8 11
140.9976 10766.5 32
//
