ACCESSION: MSBNK-Eawag-EA278111
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 15000
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$SPLASH: splash10-003r-0970000000-50fe530dffb9aa59d433
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0571 C6H7N+ 1 93.0573 -1.73
  100.1121 C6H14N+ 1 100.1121 -0.16
  126.0106 C9H2O+ 2 126.01 4.63
  128.0263 C6H7ClN+ 2 128.0262 1.15
  140.9976 C6H4ClNO+ 2 140.9976 -0.09
  147.0554 C8H7N2O+ 2 147.0553 0.89
  148.0632 C8H8N2O+ 2 148.0631 0.51
  154.0046 C10H2O2+ 1 154.0049 -2.21
  156.0211 C7H7ClNO+ 2 156.0211 0.14
  168.0084 C7H5ClN2O+ 2 168.0085 -0.61
  168.9921 C7H4ClNO2+ 1 168.9925 -2.47
  183.032 C8H8ClN2O+ 2 183.032 0.13
  184.0161 C8H7ClNO2+ 1 184.016 0.42
  211.0273 C9H8ClN2O2+ 1 211.0269 2.08
  212.0347 C9H9ClN2O2+ 1 212.0347 0.06
  227.0582 C10H12ClN2O2+ 1 227.0582 0.26
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  93.0571 8223.2 1
  100.1121 119051.2 28
  126.0106 17090 4
  128.0263 17091.9 4
  140.9976 47665 11
  147.0554 13598.4 3
  148.0632 38588 9
  154.0046 15705.7 3
  156.0211 93457.8 22
  168.0084 70530.7 16
  168.9921 36715.3 8
  183.032 1092465.3 263
  184.0161 4146438.1 999
  211.0273 11481.4 2
  212.0347 1057790.9 254
  227.0582 3825124.9 921
//