ACCESSION: MSBNK-HBM4EU-HB002812
RECORD_TITLE: Metoclopramide; LC-ESI-QFT; MS2; CE: CE60; 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 CE60
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: splash10-0006-5900000000-a35a6bf993d5802d2fb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0186 C3H2N+ 1 52.0182 7.95
54.0343 C3H4N+ 1 54.0338 8.24
61.9925 C2H3Cl+ 1 61.9918 10.93
63.0234 C5H3+ 1 63.0229 7.14
64.0184 C4H2N+ 1 64.0182 2.9
65.0387 C5H5+ 1 65.0386 1.56
66.0463 C5H6+ 1 66.0464 -1.06
68.0134 ClH5N2+ 2 68.0136 -2.99
72.081 C4H10N+ 1 72.0808 3.39
72.984 C3H2Cl+ 1 72.984 0.85
75.0226 C6H3+ 1 75.0229 -4.71
75.0435 C3H7O2+ 3 75.0441 -6.93
78.0341 C5H4N+ 1 78.0338 3.11
80.013 C4H2NO+ 2 80.0131 -0.79
80.0497 C5H6N+ 1 80.0495 3.03
81.0337 C5H5O+ 2 81.0335 2.38
82.0289 C4H4NO+ 2 82.0287 1.62
87.995 C3H3ClN+ 2 87.9949 1.69
88.9788 C3H2ClO+ 2 88.9789 -0.62
90.0108 C3H5ClN+ 2 90.0105 3.56
90.0336 C6H4N+ 1 90.0338 -2.82
91.0419 C6H5N+ 1 91.0417 3.17
92.0498 C6H6N+ 1 92.0495 3.6
92.0615 C7H8+ 1 92.0621 -5.59
93.0578 C6H7N+ 1 93.0573 4.98
96.0441 C5H6NO+ 2 96.0444 -2.87
98.9992 C5H4Cl+ 1 98.9996 -4.33
99.0318 CH8ClN2O+ 2 99.032 -1.46
100.112 C6H14N+ 1 100.1121 -1.24
101.015 C5H6Cl+ 1 101.0153 -2.34
102.0105 C4H5ClN+ 2 102.0105 -0.46
105.0449 C6H5N2+ 1 105.0447 1.32
108.0439 C6H6NO+ 2 108.0444 -4.39
110.9999 C6H4Cl+ 1 110.9996 2.35
113.0024 C8HO+ 2 113.0022 1.61
114.0108 C5H5ClN+ 2 114.0105 2.21
115.9902 C4H3ClNO+ 2 115.9898 4.15
118.0057 C4H5ClNO+ 2 118.0054 2.5
119.0598 C7H7N2+ 2 119.0604 -4.93
120.0444 C7H6NO+ 2 120.0444 0.3
120.068 C7H8N2+ 1 120.0682 -1.73
121.0525 C4H10ClN2+ 2 121.0527 -1.85
124.0391 C6H6NO2+ 2 124.0393 -1.77
126.011 C6H5ClN+ 2 126.0105 4.21
127.0177 C9H3O+ 3 127.0178 -0.93
127.9892 C8O2+ 2 127.9893 -0.55
128.0263 C6H7ClN+ 2 128.0262 0.89
129.0103 C6H6ClO+ 3 129.0102 0.73
138.9944 C7H4ClO+ 2 138.9945 -0.71
140.0136 C6H5ClN2+ 2 140.0136 -0.15
140.9979 C6H4ClNO+ 2 140.9976 1.92
142.0054 C6H5ClNO+ 3 142.0054 0.12
144.0205 C9H4O2+ 3 144.0206 -0.44
144.9926 C5H4ClNO2+ 1 144.9925 0.97
147.0548 C8H7N2O+ 2 147.0553 -3.22
148.0633 C8H8N2O+ 3 148.0631 1.06
153.021 C10H3NO+ 2 153.0209 0.52
156.02 C10H4O2+ 3 156.0206 -3.59
168.993 C7H4ClNO2+ 1 168.9925 2.9
169.9999 C7H5ClNO2+ 2 170.0003 -2.66
170.0356 C11H6O2+ 3 170.0362 -3.67
172.0151 C7H7ClNO2+ 2 172.016 -5.3
181.0167 C8H6ClN2O+ 2 181.0163 2.08
182.0236 C11H4NO2+ 2 182.0237 -0.12
183.0321 C8H8ClN2O+ 2 183.032 0.56
184.0156 C8H7ClNO2+ 3 184.016 -1.88
211.0252 C9H8ClN2O2+ 1 211.0269 -8.08
212.0351 C9H9ClN2O2+ 1 212.0347 1.65
216.9819 C10H2ClN2O2+ 1 216.9799 8.99
224.0285 C14H7ClN+ 1 224.0262 10.58
225.0243 C13H6ClN2+ 1 225.0214 12.71
228.0228 C13H7ClNO+ 1 228.0211 7.43
229.0183 C12H6ClN2O+ 1 229.0163 8.88
230.0014 C12H5ClNO2+ 2 230.0003 4.71
230.0213 C12H7ClN2O+ 1 230.0241 -12.48
230.9972 C11H4ClN2O2+ 1 230.9956 7.16
249.0084 C14H4ClN3+ 1 249.0088 -1.66
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
52.0186 10379 11
54.0343 124180.1 142
61.9925 5152.5 5
63.0234 105591.5 121
64.0184 3749.8 4
65.0387 40993.4 47
66.0463 7165.8 8
68.0134 3824.6 4
72.081 11259 12
72.984 13385.1 15
75.0226 4030.6 4
75.0435 4827 5
78.0341 207736.3 239
80.013 3767.2 4
80.0497 27444.4 31
81.0337 68862.2 79
82.0289 187193.7 215
87.995 77287 88
88.9788 4325.8 4
90.0108 15028 17
90.0336 180712.2 207
91.0419 14523.9 16
92.0498 24504.4 28
92.0615 8038.3 9
93.0578 151547 174
96.0441 6165.5 7
98.9992 88695.1 102
99.0318 6448.7 7
100.112 4811 5
101.015 10979.6 12
102.0105 10252.2 11
105.0449 58760 67
108.0439 159147.6 183
110.9999 6640.2 7
113.0024 42148.8 48
114.0108 12298.3 14
115.9902 42916 49
118.0057 5121.5 5
119.0598 19413.8 22
120.0444 37519.6 43
120.068 3965.1 4
121.0525 6156.7 7
124.0391 21288.5 24
126.011 55254.3 63
127.0177 22443.1 25
127.9892 18708.1 21
128.0263 70629.5 81
129.0103 66204 76
138.9944 5216.7 6
140.0136 51555.2 59
140.9979 868313.6 999
142.0054 9144.2 10
144.0205 93041.3 107
144.9926 25931.7 29
147.0548 13589.7 15
148.0633 68588.3 78
153.021 4750.8 5
156.02 88536.3 101
168.993 5968.7 6
169.9999 66137.1 76
170.0356 7333.9 8
172.0151 5284.5 6
181.0167 23507.6 27
182.0236 24948.2 28
183.0321 37040.5 42
184.0156 329476.9 379
211.0252 18068.3 20
212.0351 45483.9 52
216.9819 12196.7 14
224.0285 3770.3 4
225.0243 4260 4
228.0228 24144.6 27
229.0183 20799.3 23
230.0014 11920.9 13
230.0213 23231.2 26
230.9972 16721.2 19
249.0084 4487.8 5
//
