ACCESSION: MSBNK-HBM4EU-HB002813
RECORD_TITLE: Metoclopramide; LC-ESI-QFT; MS2; CE: CE75; 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 CE75
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: splash10-004l-9400000000-e3a35f04fb68f013f513
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0156 C4H2+ 1 50.0151 8.98
51.0234 C4H3+ 1 51.0229 8.68
52.0185 C3H2N+ 1 52.0182 6.01
53.0025 ClH4N+ 2 53.0027 -3.05
53.0263 C3H3N+ 1 53.026 5.98
54.0342 C3H4N+ 1 54.0338 6.84
61.992 C2H3Cl+ 1 61.9918 3.42
62.0151 C5H2+ 1 62.0151 0.76
63.0233 C5H3+ 1 63.0229 5.83
64.0184 C4H2N+ 1 64.0182 2.78
65.0386 C5H5+ 1 65.0386 0.75
66.0468 C5H6+ 1 66.0464 6.56
68.0134 ClH5N2+ 2 68.0136 -3.03
72.081 C4H10N+ 1 72.0808 3.35
72.984 C3H2Cl+ 1 72.984 0.45
75.0232 C6H3+ 1 75.0229 3.46
76.018 C5H2N+ 1 76.0182 -1.8
78.034 C5H4N+ 1 78.0338 2.43
80.0496 C5H6N+ 1 80.0495 1.75
81.0336 C5H5O+ 2 81.0335 1.57
82.0288 C4H4NO+ 2 82.0287 0.33
86.9996 C4H4Cl+ 1 86.9996 0.42
87.995 C3H3ClN+ 2 87.9949 1.24
88.9788 C3H2ClO+ 2 88.9789 -0.66
90.0109 C3H5ClN+ 2 90.0105 3.87
90.0335 C6H4N+ 1 90.0338 -3.99
91.042 C6H5N+ 1 91.0417 3.68
92.0498 C6H6N+ 1 92.0495 3.56
93.0576 C6H7N+ 1 93.0573 3
94.0411 C6H6O+ 3 94.0413 -2.37
96.0442 C5H6NO+ 2 96.0444 -2.07
99 C5H4Cl+ 1 98.9996 4.38
99.0318 CH8ClN2O+ 2 99.032 -1.5
99.9952 C4H3ClN+ 2 99.9949 3.2
101.015 C5H6Cl+ 1 101.0153 -2.38
102.0105 C4H5ClN+ 2 102.0105 -0.5
105.0448 C6H5N2+ 1 105.0447 0.33
108.0438 C6H6NO+ 2 108.0444 -5.31
113.0023 C8HO+ 2 113.0022 1.33
114.0107 C5H5ClN+ 2 114.0105 1.81
115.9901 C4H3ClNO+ 2 115.9898 3.11
118.0057 C4H5ClNO+ 2 118.0054 2.46
119.0609 C7H7N2+ 2 119.0604 4.38
120.0444 C7H6NO+ 2 120.0444 -0.1
121.0525 C4H10ClN2+ 2 121.0527 -1.89
124.039 C6H6NO2+ 2 124.0393 -2.08
126.0113 C6H5ClN+ 2 126.0105 5.96
127.018 C9H3O+ 3 127.0178 1.28
128.0266 C6H7ClN+ 2 128.0262 3.54
128.9976 C5H4ClNO+ 2 128.9976 0.36
129.0101 C6H6ClO+ 3 129.0102 -0.15
139.0053 C9HNO+ 2 139.0053 0.23
140.0135 C6H5ClN2+ 2 140.0136 -0.31
140.9978 C6H4ClNO+ 2 140.9976 1.13
142.0054 C6H5ClNO+ 3 142.0054 0.08
144.0203 C9H4O2+ 3 144.0206 -2.14
144.9926 C5H4ClNO2+ 1 144.9925 0.88
147.0548 C8H7N2O+ 2 147.0553 -3.26
153.021 C10H3NO+ 2 153.0209 0.48
154.0063 C7H5ClNO+ 2 154.0054 5.54
156.02 C10H4O2+ 3 156.0206 -3.99
158.9939 C5H4ClN2O2+ 1 158.9956 -10.44
168.0094 C7H5ClN2O+ 2 168.0085 5.59
170.0002 C7H5ClNO2+ 3 170.0003 -0.77
170.0356 C11H6O2+ 3 170.0362 -3.71
171.0327 C7H8ClN2O+ 2 171.032 4.32
172.0322 C14H4+ 1 172.0308 8.34
173.0103 C6H6ClN2O2+ 1 173.0112 -5.17
181.0169 C8H6ClN2O+ 2 181.0163 3.03
183.032 C8H8ClN2O+ 2 183.032 0.28
184.0156 C8H7ClNO2+ 3 184.016 -1.85
216.9819 C10H2ClN2O2+ 1 216.9799 8.95
228.0222 C13H7ClNO+ 2 228.0211 5.04
229.0185 C12H6ClN2O+ 1 229.0163 9.59
230.0014 C12H5ClNO2+ 2 230.0003 4.67
230.0213 C12H7ClN2O+ 1 230.0241 -12.52
230.9973 C11H4ClN2O2+ 1 230.9956 7.46
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
50.0156 12974.3 10
51.0234 29042.6 23
52.0185 30489.4 24
53.0025 8893.2 7
53.0263 7158.6 5
54.0342 219155.1 178
61.992 5502.2 4
62.0151 8453.5 6
63.0233 310506 253
64.0184 36204.4 29
65.0386 69165.7 56
66.0468 30896.4 25
68.0134 8127.4 6
72.081 5925.5 4
72.984 83867.5 68
75.0232 8027 6
76.018 3587.7 2
78.034 1223985.8 999
80.0496 24351.2 19
81.0336 77802.6 63
82.0288 313800.3 256
86.9996 4233.3 3
87.995 128966.7 105
88.9788 8424.3 6
90.0109 45277.3 36
90.0335 191393.1 156
91.042 31961.7 26
92.0498 32897.1 26
93.0576 139940 114
94.0411 10089.9 8
96.0442 21605.7 17
99 145707.4 118
99.0318 8303.8 6
99.9952 10736.9 8
101.015 8038.5 6
102.0105 4018.6 3
105.0448 137544.3 112
108.0438 104296.2 85
113.0023 74346.6 60
114.0107 30092 24
115.9901 102955.5 84
118.0057 10307.9 8
119.0609 28882 23
120.0444 23096.4 18
121.0525 4728 3
124.039 14960.5 12
126.0113 17389.3 14
127.018 39085.5 31
128.0266 23786.6 19
128.9976 10192.1 8
129.0101 29859.5 24
139.0053 13126.5 10
140.0135 59636.5 48
140.9978 517169.1 422
142.0054 4210.3 3
144.0203 19856.3 16
144.9926 96640.3 78
147.0548 9642.9 7
153.021 12010.8 9
154.0063 20753.9 16
156.02 24069.3 19
158.9939 4475.7 3
168.0094 167467.9 136
170.0002 19521.4 15
170.0356 15326.5 12
171.0327 15107.4 12
172.0322 3444.1 2
173.0103 12111.6 9
181.0169 13978.4 11
183.032 4933.4 4
184.0156 28100.2 22
216.9819 7054.9 5
228.0222 6127.2 5
229.0185 6793.1 5
230.0014 7480.9 6
230.0213 8053.1 6
230.9973 8274.7 6
//
