ACCESSION: MSBNK-Eawag-EA024113
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0uxu-0930000000-81ae7b1d935d1ed555ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.0025 C6N+ 1 86.0025 -0.18
88.0183 C6H2N+ 1 88.0182 1.64
102.0339 C7H4N+ 1 102.0338 0.53
103.0416 C7H5N+ 1 103.0417 -0.2
113.0133 C7HN2+ 1 113.0134 -0.75
113.9972 C7NO+ 1 113.9974 -2.46
115.0417 C8H5N+ 1 115.0417 0.34
115.9889 C7O2+ 1 115.9893 -3.45
116.0132 C7H2NO+ 1 116.0131 1.03
129.0446 C8H5N2+ 1 129.0447 -1.12
130.0288 C8H4NO+ 1 130.0287 0.61
131.0364 C8H5NO+ 1 131.0366 -1.26
132.0446 C8H6NO+ 1 132.0444 1.97
134.0238 C7H4NO2+ 1 134.0237 1.16
141.008 C8HN2O+ 1 141.0083 -2.33
141.9925 C8NO2+ 1 141.9924 0.74
143.037 C9H5NO+ 1 143.0366 3.25
144.008 C8H2NO2+ 1 144.008 -0.03
144.0442 C9H6NO+ 1 144.0444 -1.04
154.8987 CIO+ 1 154.8988 -1.03
159.0315 C9H5NO2+ 1 159.0315 0.19
162.0193 C8H4NO3+ 1 162.0186 4.69
185.0337 C10H5N2O2+ 1 185.0346 -4.34
200.9072 C5IN+ 1 200.907 0.85
204.9143 C5H2IO+ 1 204.9145 -0.87
212.9065 C6IN+ 1 212.907 -2.53
257.9402 C8H5INO+ 1 257.941 -3.25
259.9196 C7H3INO2+ 1 259.9203 -2.74
269.9408 C9H5INO+ 1 269.941 -0.88
285.936 C9H5INO2+ 1 285.936 0.17
293.9103 C3H5INO7+ 1 293.9105 -0.84
293.9276 C10H3IN2O+ 1 293.9285 -2.8
325.9681 C13N3O8+ 2 325.968 0.31
341.8263 C6H2I2N+ 1 341.8271 -2.32
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
86.0025 1538.8 118
88.0183 2141.9 165
102.0339 3565.6 275
103.0416 12922.4 999
113.0133 3702.8 286
113.9972 3843.1 297
115.0417 3551.5 274
115.9889 5181.9 400
116.0132 1854.7 143
129.0446 2464.7 190
130.0288 2056.7 158
131.0364 3038.6 234
132.0446 2285.1 176
134.0238 3526.5 272
141.008 3778.9 292
141.9925 3734.5 288
143.037 1715.8 132
144.008 4210.6 325
144.0442 2665.4 206
154.8987 1958.5 151
159.0315 4817.2 372
162.0193 1714.3 132
185.0337 4076.1 315
200.9072 2522.4 194
204.9143 4201.3 324
212.9065 3830.2 296
257.9402 3015.6 233
259.9196 2618.5 202
269.9408 4022.3 310
285.936 2021.7 156
293.9103 4814.6 372
293.9276 4302.6 332
325.9681 3107.9 240
341.8263 1858 143
//
