ACCESSION: MSBNK-Eawag-EA278105
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-003r-0970000000-2f2d709cad2c27f798e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.1121 C6H14N+ 1 100.1121 0.14
  126.0098 C9H2O+ 1 126.01 -1.87
  128.0266 C6H7ClN+ 1 128.0262 3.25
  140.9977 C6H4ClNO+ 2 140.9976 1.11
  148.063 C8H8N2O+ 2 148.0631 -1.11
  156.0211 C7H7ClNO+ 2 156.0211 0.08
  168.0086 C7H5ClN2O+ 2 168.0085 0.52
  168.9917 C7H4ClNO2+ 1 168.9925 -4.48
  183.0319 C8H8ClN2O+ 2 183.032 -0.09
  184.016 C8H7ClNO2+ 1 184.016 0.2
  212.0346 C9H9ClN2O2+ 1 212.0347 -0.36
  227.0581 C10H12ClN2O2+ 1 227.0582 -0.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  100.1121 101733.1 21
  126.0098 23159.8 4
  128.0266 15938.3 3
  140.9977 48454.3 10
  148.063 41989.1 8
  156.0211 139450.1 29
  168.0086 56008 11
  168.9917 33181.8 6
  183.0319 1221102.7 257
  184.016 4740798.1 999
  212.0346 1232233.2 259
  227.0581 4346486.3 915
//