ACCESSION: MSBNK-Eawag-EA024107
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 90%; 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$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$SPLASH: splash10-0w30-0930000000-6a8fb5dbf2e4ace0a386
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.0026 C6N+ 1 86.0025 1.33
88.0183 C6H2N+ 1 88.0182 0.96
102.034 C7H4N+ 1 102.0338 1.71
103.0416 C7H5N+ 1 103.0417 -0.2
113.0135 C7HN2+ 1 113.0134 1.02
113.9975 C7NO+ 1 113.9974 0.53
115.0419 C8H5N+ 1 115.0417 1.91
115.9894 C7O2+ 1 115.9893 1.03
116.0132 C7H2NO+ 1 116.0131 0.69
129.045 C8H5N2+ 1 129.0447 2.21
131.0366 C8H5NO+ 1 131.0366 -0.12
134.0239 C7H4NO2+ 1 134.0237 1.76
141.9926 C8NO2+ 1 141.9924 1.8
143.0372 C9H5NO+ 1 143.0366 4.51
148.039 C8H6NO2+ 1 148.0393 -1.92
154.8984 CIO+ 1 154.8988 -2.71
159.0317 C9H5NO2+ 1 159.0315 1.57
160.0389 C9H6NO2+ 1 160.0393 -2.59
200.907 C5IN+ 1 200.907 0.11
204.9145 C5H2IO+ 1 204.9145 0.2
212.9067 C6IN+ 1 212.907 -1.26
257.9414 C8H5INO+ 1 257.941 1.4
269.9418 C9H5INO+ 1 269.941 2.75
285.9349 C9H5INO2+ 1 285.936 -3.54
293.9455 C4H9INO6+ 1 293.9469 -4.7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
86.0026 2341 120
88.0183 6603.4 341
102.034 6896.8 356
103.0416 19332.4 999
113.0135 10128.3 523
113.9975 9387.3 485
115.0419 5698.2 294
115.9894 8711.9 450
116.0132 4712.3 243
129.045 3240.4 167
131.0366 8841.7 456
134.0239 7042.1 363
141.9926 6942.1 358
143.0372 2825.8 146
148.039 4824.9 249
154.8984 5201.1 268
159.0317 4152.7 214
160.0389 3459.5 178
200.907 8388.5 433
204.9145 4051.7 209
212.9067 7452.6 385
257.9414 8648.9 446
269.9418 5342.9 276
285.9349 5540 286
293.9455 7799.5 403
//
