ACCESSION: MSBNK-Eawag-EA024105
RECORD_TITLE: Iopamidol; 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 241
CH$NAME: Iopamidol
CH$NAME: 1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-
CH$NAME: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22I3N3O8
CH$EXACT_MASS: 776.8541
CH$SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
CH$LINK: CAS
62883-00-5
CH$LINK: PUBCHEM
CID:3734
CH$LINK: INCHIKEY
XQZXYNRDCRIARQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3603
CH$LINK: COMPTOX
DTXSID90860751
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.9578
MS$FOCUSED_ION: PRECURSOR_M/Z 777.8614
MS$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$SPLASH: splash10-052r-0393000000-b87887a02670647dd1d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0415 C7H5N+ 1 103.0417 -1.66
113.9972 C7NO+ 1 113.9974 -2.28
130.0294 C8H4NO+ 1 130.0287 4.92
131.0369 C8H5NO+ 1 131.0366 2.4
141.9922 C8NO2+ 1 141.9924 -1.09
143.036 C9H5NO+ 1 143.0366 -3.81
144.0079 C8H2NO2+ 1 144.008 -0.52
159.0188 C8H3N2O2+ 1 159.0189 -0.78
159.0321 C9H5NO2+ 1 159.0315 3.9
176.0225 C8H4N2O3+ 1 176.0216 4.87
185.0341 C10H5N2O2+ 1 185.0346 -2.34
186.0183 C10H4NO3+ 1 186.0186 -1.45
187.0497 C10H7N2O2+ 1 187.0502 -2.48
201.0303 C10H5N2O3+ 1 201.0295 4.24
241.9462 C8H5IN+ 1 241.9461 0.36
243.9242 C7H3INO+ 1 243.9254 -4.71
257.9406 C8H5INO+ 1 257.941 -1.82
259.0711 C13H11N2O4+ 1 259.0713 -1.02
260.0783 C13H12N2O4+ 1 260.0792 -3.34
269.9408 C9H5INO+ 1 269.941 -0.77
285.9361 C9H5INO2+ 1 285.936 0.44
293.9487 C7H7IN2O3+ 1 293.9496 -3.03
295.9208 C10H3INO2+ 1 295.9203 1.55
297.9348 C10H5INO2+ 1 297.936 -3.9
312.9473 C10H6IN2O2+ 1 312.9469 1.34
313.9307 C10H5INO3+ 1 313.9309 -0.5
331.9414 C10H7INO4+ 1 331.9414 -0.07
339.8067 CI2N3O2+ 1 339.8074 -2.2
368.9745 C13H10IN2O3+ 2 368.9731 3.78
422.8123 C9HI2N2O2+ 1 422.8122 0.14
441.8066 C9H2I2NO4+ 1 441.8068 -0.34
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
103.0415 4135.9 63
113.9972 2492.8 38
130.0294 3598.2 55
131.0369 3686 56
141.9922 8440.2 129
143.036 2712.6 41
144.0079 6495 99
159.0188 2793.6 42
159.0321 9913.8 152
176.0225 3308.2 50
185.0341 5037.6 77
186.0183 8970.8 137
187.0497 4198 64
201.0303 2975.7 45
241.9462 5316.2 81
243.9242 2352.7 36
257.9406 13202.2 202
259.0711 14159.3 217
260.0783 4083 62
269.9408 26423.8 405
285.9361 65113.3 999
293.9487 7349.8 112
295.9208 15355.2 235
297.9348 3333.9 51
312.9473 3878.2 59
313.9307 29249.1 448
331.9414 29155 447
339.8067 2699.9 41
368.9745 2636.4 40
422.8123 9207 141
441.8066 4207.3 64
//
