ACCESSION: MSBNK-Eawag-EA278113
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2781
CH$NAME: Metoclopramide
CH$NAME: 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22ClN3O2
CH$EXACT_MASS: 299.1401
CH$SMILES: c1(cc(C(=O)NCCN(CC)CC)c(cc1N)OC)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$LINK: KEGG
C07868
CH$LINK: PUBCHEM
CID:4168
CH$LINK: INCHIKEY
TTWJBBZEZQICBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4024
CH$LINK: COMPTOX
DTXSID6045169
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1485
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00lr-0900000000-4cc6fae9bec9d4c40dbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.84
63.0229 C5H3+ 1 63.0229 -0.42
65.0385 C5H5+ 1 65.0386 -1.18
72.0807 C4H10N+ 1 72.0808 -0.5
78.0338 C5H4N+ 1 78.0338 -0.46
82.0287 C4H4NO+ 1 82.0287 0
87.9947 C3H3ClN+ 2 87.9949 -1.29
90.0338 C6H4N+ 1 90.0338 -0.51
92.0494 C6H6N+ 1 92.0495 -0.6
93.0572 C6H7N+ 1 93.0573 -0.54
98.9996 C5H4Cl+ 1 98.9996 -0.35
100.112 C6H14N+ 1 100.1121 -0.56
102.0104 C7H2O+ 2 102.01 3.37
105.0447 C6H5N2+ 1 105.0447 0.15
108.0443 C6H6NO+ 1 108.0444 -1.02
113.0026 C5H4ClN+ 2 113.0027 -0.6
115.9897 C4H3ClNO+ 2 115.9898 -0.24
120.0443 C7H6NO+ 2 120.0444 -0.67
126.0104 C9H2O+ 2 126.01 3.28
128.0261 C6H7ClN+ 2 128.0262 -0.49
129.0101 C6H6ClO+ 1 129.0102 -0.53
140.9976 C6H4ClNO+ 2 140.9976 -0.23
144.0209 C6H7ClNO+ 2 144.0211 -1.03
147.0553 C8H7N2O+ 2 147.0553 -0.27
148.063 C8H8N2O+ 2 148.0631 -0.7
154.0053 C10H2O2+ 2 154.0049 2.53
156.021 C7H7ClNO+ 2 156.0211 -0.56
168.0085 C7H5ClN2O+ 2 168.0085 -0.19
168.9924 C7H4ClNO2+ 1 168.9925 -0.58
170.0002 C7H5ClNO2+ 1 170.0003 -0.72
181.0162 C8H6ClN2O+ 2 181.0163 -0.92
182.024 C8H7ClN2O+ 2 182.0241 -0.51
183.0319 C8H8ClN2O+ 2 183.032 -0.58
184.016 C8H7ClNO2+ 1 184.016 0.09
187.003 C7H6ClNO3+ 1 187.0031 -0.6
211.0268 C9H8ClN2O2+ 1 211.0269 -0.43
212.0346 C9H9ClN2O2+ 1 212.0347 -0.46
227.0579 C10H12ClN2O2+ 1 227.0582 -1.24
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
54.0338 18807.9 8
63.0229 48233.8 21
65.0385 14514.8 6
72.0807 17687.5 7
78.0338 21946.8 9
82.0287 23997.1 10
87.9947 9043.2 4
90.0338 200799.1 89
92.0494 25192.5 11
93.0572 105088.7 46
98.9996 25775.9 11
100.112 36062.8 16
102.0104 6998.7 3
105.0447 13876.1 6
108.0443 55341 24
113.0026 77248.1 34
115.9897 8503.3 3
120.0443 57648.3 25
126.0104 219560.7 97
128.0261 109791.6 48
129.0101 41775.9 18
140.9976 1136511.5 505
144.0209 75078.6 33
147.0553 23103.8 10
148.063 142324.6 63
154.0053 144119.7 64
156.021 252252.9 112
168.0085 916584.7 407
168.9924 464153.3 206
170.0002 123061.3 54
181.0162 31186.4 13
182.024 70417.8 31
183.0319 295812.7 131
184.016 2245401.2 999
187.003 93797.9 41
211.0268 38090 16
212.0346 500851.4 222
227.0579 46483.9 20
//
