ACCESSION: MSBNK-Eawag-EA278106
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-001i-0920000000-ccce0f42f04edf0ecfb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.85
  72.0807 C4H10N+ 1 72.0808 -0.36
  90.0338 C6H4N+ 1 90.0338 -0.17
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0573 C6H7N+ 1 93.0573 0.1
  100.1121 C6H14N+ 1 100.1121 0.14
  113.0024 C5H4ClN+ 2 113.0027 -2.11
  126.0105 C9H2O+ 2 126.01 3.6
  128.0261 C6H7ClN+ 2 128.0262 -0.65
  129.0103 C6H6ClO+ 1 129.0102 1.25
  140.9975 C6H4ClNO+ 2 140.9976 -0.73
  144.0211 C6H7ClNO+ 2 144.0211 0.22
  147.0554 C8H7N2O+ 2 147.0553 0.55
  148.0632 C8H8N2O+ 2 148.0631 0.51
  154.0053 C10H2O2+ 2 154.0049 2.4
  156.021 C7H7ClNO+ 2 156.0211 -0.37
  168.0085 C7H5ClN2O+ 2 168.0085 -0.25
  168.9925 C7H4ClNO2+ 1 168.9925 -0.04
  170 C7H5ClNO2+ 1 170.0003 -1.84
  181.017 C8H6ClN2O+ 1 181.0163 3.77
  182.0241 C8H7ClN2O+ 2 182.0241 -0.07
  183.032 C8H8ClN2O+ 2 183.032 -0.04
  184.016 C8H7ClNO2+ 1 184.016 0.26
  187.003 C7H6ClNO3+ 1 187.0031 -0.23
  211.027 C9H8ClN2O2+ 1 211.0269 0.75
  212.0346 C9H9ClN2O2+ 1 212.0347 -0.5
  227.0581 C10H12ClN2O2+ 1 227.0582 -0.32
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63.0228 17261.9 3
  72.0807 19746.9 3
  90.0338 98509.5 19
  92.0495 16383 3
  93.0573 71383.4 14
  100.1121 100450.4 19
  113.0024 43663.1 8
  126.0105 149566.5 29
  128.0261 95222.5 18
  129.0103 19768.6 3
  140.9975 497288.8 98
  144.0211 53464 10
  147.0554 24349.5 4
  148.0632 145711.2 28
  154.0053 102918.1 20
  156.021 332755.4 65
  168.0085 505613.5 100
  168.9925 299596.5 59
  170 100832.9 19
  181.017 25382 5
  182.0241 61876.8 12
  183.032 1098108.4 217
  184.016 5043382.6 999
  187.003 90690.6 17
  211.027 49875.3 9
  212.0346 1407569.6 278
  227.0581 951809.1 188
//