ACCESSION: MSBNK-Eawag-EA024106
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a4u-0960000000-118c48146a5549abb19f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0419 C6H5N+ 1 91.0417 3.29
102.0339 C7H4N+ 1 102.0338 0.34
103.0416 C7H5N+ 1 103.0417 -0.59
113.0135 C7HN2+ 1 113.0134 1.02
113.9976 C7NO+ 1 113.9974 1.58
115.0415 C8H5N+ 1 115.0417 -1.14
115.9892 C7O2+ 1 115.9893 -0.44
116.0134 C7H2NO+ 1 116.0131 2.5
130.0286 C8H4NO+ 1 130.0287 -1
131.0366 C8H5NO+ 1 131.0366 0.42
132.0441 C8H6NO+ 1 132.0444 -2.35
134.0243 C7H4NO2+ 1 134.0237 4.89
141.0082 C8HN2O+ 1 141.0083 -1.34
141.0214 C9H3NO+ 1 141.0209 3.08
141.992 C8NO2+ 1 141.9924 -2.22
143.0373 C9H5NO+ 1 143.0366 4.79
144.008 C8H2NO2+ 1 144.008 0.11
154.899 CIO+ 1 154.8988 1.3
158.0237 C9H4NO2+ 1 158.0237 0.22
159.0317 C9H5NO2+ 1 159.0315 1.38
160.039 C9H6NO2+ 1 160.0393 -1.65
162.0187 C8H4NO3+ 1 162.0186 0.74
185.0344 C10H5N2O2+ 1 185.0346 -0.99
187.0501 C10H7N2O2+ 1 187.0502 -0.77
200.9068 C5IN+ 1 200.907 -0.94
204.9143 C5H2IO+ 1 204.9145 -0.73
212.9073 C6IN+ 1 212.907 1.46
257.941 C8H5INO+ 1 257.941 -0.23
259.9191 C7H3INO2+ 1 259.9203 -4.7
269.9408 C9H5INO+ 1 269.941 -0.85
285.9361 C9H5INO2+ 1 285.936 0.62
293.9488 C7H7IN2O3+ 1 293.9496 -2.69
295.9215 C10H3INO2+ 1 295.9203 4.01
339.8063 CI2N3O2+ 1 339.8074 -3.44
341.8255 C6H2I2N+ 2 341.8271 -4.69
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
91.0419 2643.6 103
102.0339 5178 201
103.0416 12819.7 500
113.0135 7537.2 293
113.9976 6907.6 269
115.0415 7424.7 289
115.9892 6641.9 259
116.0134 2356.9 91
130.0286 5293.4 206
131.0366 12266.2 478
132.0441 3304.6 128
134.0243 4446.8 173
141.0082 10057.3 392
141.0214 4720.6 184
141.992 11911.4 464
143.0373 2836.2 110
144.008 7652.5 298
154.899 3189.5 124
158.0237 4421.3 172
159.0317 14227 554
160.039 2967.1 115
162.0187 3376.5 131
185.0344 9808.7 382
187.0501 2493.1 97
200.9068 5891.1 229
204.9143 6223.1 242
212.9073 4872.3 190
257.941 24607.4 959
259.9191 4879.8 190
269.9408 18873.2 736
285.9361 25613.4 999
293.9488 7670.1 299
295.9215 6469.4 252
339.8063 3472.3 135
341.8255 3827.7 149
//
