ACCESSION: MSBNK-Eawag-EA024112
RECORD_TITLE: Iopamidol; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$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$SPLASH: splash10-0k9l-0970000000-0ec3a5cf56b88235de15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0417 C7H5N+ 1 103.0417 0.09
113.0135 C7HN2+ 1 113.0134 0.58
113.9972 C7NO+ 1 113.9974 -2.19
115.0414 C8H5N+ 1 115.0417 -1.92
115.9892 C7O2+ 1 115.9893 -1.04
130.0288 C8H4NO+ 1 130.0287 0.61
131.0366 C8H5NO+ 1 131.0366 0.34
134.024 C7H4NO2+ 1 134.0237 2.72
141.0081 C8HN2O+ 1 141.0083 -1.91
141.0208 C9H3NO+ 1 141.0209 -0.67
141.9922 C8NO2+ 1 141.9924 -1.3
144.008 C8H2NO2+ 1 144.008 -0.31
144.0443 C9H6NO+ 1 144.0444 -0.77
148.0392 C8H6NO2+ 1 148.0393 -0.84
154.8988 CIO+ 1 154.8988 -0.32
158.0234 C9H4NO2+ 1 158.0237 -1.8
159.0313 C9H5NO2+ 1 159.0315 -1.32
160.0389 C9H6NO2+ 1 160.0393 -2.65
162.0186 C8H4NO3+ 1 162.0186 -0.12
185.0342 C10H5N2O2+ 1 185.0346 -1.8
186.0185 C10H4NO3+ 1 186.0186 -0.53
200.9069 C5IN+ 1 200.907 -0.44
204.9135 C5H2IO+ 2 204.9145 -4.68
229.9456 C7H5IN+ 1 229.9461 -2.19
241.9462 C8H5IN+ 1 241.9461 0.23
243.9256 C7H3INO+ 1 243.9254 0.7
257.9411 C8H5INO+ 1 257.941 0.08
259.071 C13H11N2O4+ 1 259.0713 -1.32
259.9196 C7H3INO2+ 1 259.9203 -2.9
269.9407 C9H5INO+ 1 269.941 -1.44
285.9357 C9H5INO2+ 1 285.936 -0.95
293.9005 C5HIN3O4+ 2 293.9006 -0.37
295.921 C10H3INO2+ 1 295.9203 2.46
313.9309 C10H5INO3+ 1 313.9309 -0.02
339.8103 C6I2N+ 2 339.8115 -3.51
341.8263 C6H2I2N+ 1 341.8271 -2.32
438.8434 C10H5I2N2O2+ 1 438.8435 -0.23
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
103.0417 9251.6 422
113.0135 2326.5 106
113.9972 3633.5 165
115.0414 3879 176
115.9892 4698.9 214
130.0288 2795.6 127
131.0366 5319.4 242
134.024 2570.3 117
141.0081 4670.5 213
141.0208 3258 148
141.9922 9626.3 439
144.008 5512.8 251
144.0443 1818.3 82
148.0392 2681.8 122
154.8988 3284.9 149
158.0234 2750.2 125
159.0313 9669 441
160.0389 1828.3 83
162.0186 3020 137
185.0342 6482 295
186.0185 3284.6 149
200.9069 3295.2 150
204.9135 5511.5 251
229.9456 3026.7 138
241.9462 1991.3 90
243.9256 1523.5 69
257.9411 11374.4 518
259.071 3138 143
259.9196 3394.8 154
269.9407 13110.5 598
285.9357 21897.7 999
293.9005 1429.3 65
295.921 3362.5 153
313.9309 3455.7 157
339.8103 2227.1 101
341.8263 3115.1 142
438.8434 2038.7 93
//
