ACCESSION: MSBNK-Eawag-EA278112
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-001i-0920000000-0bb9973fdbe0820dc3d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 0.37
  72.0809 C4H10N+ 1 72.0808 1.31
  90.0338 C6H4N+ 1 90.0338 -0.28
  92.0494 C6H6N+ 1 92.0495 -0.71
  93.0573 C6H7N+ 1 93.0573 -0.01
  98.9996 C5H4Cl+ 1 98.9996 -0.35
  100.1121 C6H14N+ 1 100.1121 0.04
  102.0098 C7H2O+ 1 102.01 -2.12
  108.0446 C6H6NO+ 2 108.0444 2.22
  120.0444 C7H6NO+ 2 120.0444 0.08
  126.0105 C9H2O+ 2 126.01 3.84
  128.0262 C6H7ClN+ 2 128.0262 0.6
  129.0102 C6H6ClO+ 1 129.0102 0.24
  140.9975 C6H4ClNO+ 2 140.9976 -0.3
  144.021 C6H7ClNO+ 2 144.0211 -0.61
  147.0552 C8H7N2O+ 2 147.0553 -0.47
  148.063 C8H8N2O+ 2 148.0631 -0.64
  154.0054 C10H2O2+ 2 154.0049 2.85
  156.0211 C7H7ClNO+ 2 156.0211 -0.12
  168.0085 C7H5ClN2O+ 2 168.0085 -0.25
  168.9925 C7H4ClNO2+ 1 168.9925 -0.22
  170.0003 C7H5ClNO2+ 1 170.0003 -0.25
  182.0239 C8H7ClN2O+ 2 182.0241 -1.33
  183.032 C8H8ClN2O+ 2 183.032 0.02
  184.016 C8H7ClNO2+ 1 184.016 0.26
  187.0029 C7H6ClNO3+ 1 187.0031 -1.13
  211.0266 C9H8ClN2O2+ 1 211.0269 -1.43
  212.0347 C9H9ClN2O2+ 1 212.0347 0.02
  227.0582 C10H12ClN2O2+ 1 227.0582 0.12
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.023 13572.7 3
  72.0809 20988.7 5
  90.0338 68162.3 16
  92.0494 9213 2
  93.0573 64354.6 15
  98.9996 10104.9 2
  100.1121 89310 21
  102.0098 7644.2 1
  108.0446 13690.4 3
  120.0444 35464.6 8
  126.0105 136299.2 32
  128.0262 89016.8 21
  129.0102 22257.6 5
  140.9975 383594.2 91
  144.021 38438.4 9
  147.0552 23285.4 5
  148.063 111282.9 26
  154.0054 82557.8 19
  156.0211 291321 69
  168.0085 405454.6 96
  168.9925 223868.8 53
  170.0003 95836.1 22
  182.0239 41521.5 9
  183.032 877114.9 209
  184.016 4186179 999
  187.0029 62705.4 14
  211.0266 53223.1 12
  212.0347 1104925.8 263
  227.0582 733599 175
//