ACCESSION: MSBNK-Eawag-EA278107
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00lr-0900000000-93aec7dddb8a098f7483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.08
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0385 C5H5+ 1 65.0386 -0.72
  72.0808 C4H10N+ 1 72.0808 -0.08
  78.0338 C5H4N+ 1 78.0338 -0.2
  82.0289 C4H4NO+ 2 82.0287 2.19
  87.9948 C3H3ClN+ 2 87.9949 -0.6
  90.0338 C6H4N+ 1 90.0338 -0.39
  92.0493 C6H6N+ 1 92.0495 -1.47
  93.0573 C6H7N+ 1 93.0573 -0.22
  98.9996 C5H4Cl+ 1 98.9996 0.36
  100.1121 C6H14N+ 1 100.1121 0.74
  102.0102 C7H2O+ 2 102.01 1.8
  105.0446 C6H5N2+ 1 105.0447 -1.38
  108.0444 C6H6NO+ 2 108.0444 0.09
  113.0025 C5H4ClN+ 2 113.0027 -1.67
  115.9897 C4H3ClNO+ 2 115.9898 -0.93
  120.0444 C7H6NO+ 2 120.0444 0.16
  126.0105 C9H2O+ 2 126.01 3.92
  128.0261 C6H7ClN+ 2 128.0262 -0.49
  129.01 C6H6ClO+ 1 129.0102 -1.62
  140.9976 C6H4ClNO+ 2 140.9976 0.05
  144.021 C6H7ClNO+ 2 144.0211 -0.19
  147.055 C8H7N2O+ 1 147.0553 -1.76
  148.0631 C8H8N2O+ 2 148.0631 -0.37
  154.0054 C10H2O2+ 2 154.0049 3.37
  156.0211 C7H7ClNO+ 2 156.0211 0.21
  168.0085 C7H5ClN2O+ 2 168.0085 -0.19
  168.9925 C7H4ClNO2+ 1 168.9925 0.01
  170.0003 C7H5ClNO2+ 1 170.0003 -0.19
  181.0163 C8H6ClN2O+ 2 181.0163 0.07
  182.024 C8H7ClN2O+ 2 182.0241 -0.51
  183.032 C8H8ClN2O+ 2 183.032 0.18
  184.016 C8H7ClNO2+ 1 184.016 0.26
  187.0032 C7H6ClNO3+ 1 187.0031 0.58
  211.0268 C9H8ClN2O2+ 1 211.0269 -0.53
  212.0346 C9H9ClN2O2+ 1 212.0347 -0.36
  227.0588 C10H12ClN2O2+ 1 227.0582 2.77
  300.1467 C14H23ClN3O2+ 1 300.1473 -1.97
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  54.0338 35376.8 12
  63.0229 93610.9 32
  65.0385 17213.2 6
  72.0808 19701.8 6
  78.0338 42120.9 14
  82.0289 33058 11
  87.9948 28239.3 9
  90.0338 256199.6 89
  92.0493 30583.1 10
  93.0573 153759.7 53
  98.9996 61953.7 21
  100.1121 63077.9 22
  102.0102 19033.1 6
  105.0446 23028 8
  108.0444 61152.1 21
  113.0025 108986.8 38
  115.9897 16901.6 5
  120.0444 70916.7 24
  126.0105 314172.5 109
  128.0261 177674.4 61
  129.01 88917.8 31
  140.9976 1450469.9 505
  144.021 104304 36
  147.055 33208.4 11
  148.0631 177845.6 62
  154.0054 210382.7 73
  156.0211 357288.3 124
  168.0085 1214626.6 423
  168.9925 527915.9 184
  170.0003 161904.6 56
  181.0163 27003.1 9
  182.024 96929.7 33
  183.032 407809.4 142
  184.016 2864093.9 999
  187.0032 143457.6 50
  211.0268 69098.7 24
  212.0346 618200.8 215
  227.0588 122964 42
  300.1467 18259.3 6
//