ACCESSION: EA278107
RECORD_TITLE: Metoclopramide; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  54.0338 1 C3H4N+ 54.0338 0.08
  63.0229 1 C5H3+ 63.0229 -0.1
  65.0385 1 C5H5+ 65.0386 -0.72
  72.0808 1 C4H10N+ 72.0808 -0.08
  78.0338 1 C5H4N+ 78.0338 -0.2
  82.0289 1 C4H4NO+ 82.0287 2.19
  87.9948 1 C3H3ClN+ 87.9949 -0.6
  90.0338 1 C6H4N+ 90.0338 -0.39
  92.0493 1 C6H6N+ 92.0495 -1.47
  93.0573 1 C6H7N+ 93.0573 -0.22
  98.9996 1 C5H4Cl+ 98.9996 0.36
  100.1121 1 C6H14N+ 100.1121 0.74
  102.0102 1 C7H2O+ 102.01 1.8
  105.0446 1 C6H5N2+ 105.0447 -1.38
  108.0444 1 C6H6NO+ 108.0444 0.09
  113.0025 1 C5H4ClN+ 113.0027 -1.67
  115.9897 1 C4H3ClNO+ 115.9898 -0.93
  120.0444 1 C7H6NO+ 120.0444 0.16
  126.0105 1 C9H2O+ 126.01 3.92
  128.0261 1 C6H7ClN+ 128.0262 -0.49
  129.01 1 C6H6ClO+ 129.0102 -1.62
  140.9976 1 C6H4ClNO+ 140.9976 0.05
  144.021 1 C6H7ClNO+ 144.0211 -0.19
  147.055 1 C8H7N2O+ 147.0553 -1.76
  148.0631 1 C8H8N2O+ 148.0631 -0.37
  154.0054 1 C10H2O2+ 154.0049 3.37
  156.0211 1 C7H7ClNO+ 156.0211 0.21
  168.0085 1 C7H5ClN2O+ 168.0085 -0.19
  168.9925 1 C7H4ClNO2+ 168.9925 0.01
  170.0003 1 C7H5ClNO2+ 170.0003 -0.19
  181.0163 1 C8H6ClN2O+ 181.0163 0.07
  182.024 1 C8H7ClN2O+ 182.0241 -0.51
  183.032 1 C8H8ClN2O+ 183.032 0.18
  184.016 1 C8H7ClNO2+ 184.016 0.26
  187.0032 1 C7H6ClNO3+ 187.0031 0.58
  211.0268 1 C9H8ClN2O2+ 211.0269 -0.53
  212.0346 1 C9H9ClN2O2+ 212.0347 -0.36
  227.0588 1 C10H12ClN2O2+ 227.0582 2.77
  300.1467 1 C14H23ClN3O2+ 300.1473 -1.97
PK$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
