ACCESSION: MSBNK-Eawag-EA024104
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-01q0-0039200000-0e50f7fcb134d57b0a79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0601 C3H8NO+ 1 74.06 0.94
186.019 C10H4NO3+ 1 186.0186 2.37
229.0618 C12H9N2O3+ 1 229.0608 4.5
259.0348 C12H7N2O5+ 1 259.0349 -0.61
259.0723 C13H11N2O4+ 1 259.0713 3.85
260.0797 C13H12N2O4+ 1 260.0792 1.93
269.9403 C9H5INO+ 1 269.941 -2.73
277.0825 C13H13N2O5+ 1 277.0819 2.1
285.9358 C9H5INO2+ 1 285.936 -0.67
293.9457 C4H9INO6+ 1 293.9469 -3.99
295.0935 C13H15N2O6+ 1 295.0925 3.68
297.9359 C10H5INO2+ 1 297.936 -0.24
312.9456 C10H6IN2O2+ 2 312.9469 -4.1
313.9311 C10H5INO3+ 1 313.9309 0.8
331.9416 C10H7INO4+ 1 331.9414 0.39
332.9714 C10H10IN2O3+ 2 332.9731 -4.98
368.9726 C13H10IN2O3+ 1 368.9731 -1.32
386.9834 C13H12IN2O4+ 1 386.9836 -0.65
396.846 C9H5I2NO+ 1 396.8455 1.11
397.8129 C5H4I2O5+ 2 397.8143 -3.45
404.9941 C13H14IN2O5+ 1 404.9942 -0.21
422.8122 C9HI2N2O2+ 1 422.8122 0.05
438.8437 C10H5I2N2O2+ 1 438.8435 0.48
496.8485 C12H7I2N2O4+ 2 496.849 -0.98
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
74.0601 9791.1 142
186.019 3253.8 47
229.0618 4778.3 69
259.0348 6057.5 88
259.0723 9554.8 139
260.0797 13067.6 190
269.9403 5460.4 79
277.0825 11318.8 165
285.9358 22455 327
293.9457 7675.4 111
295.0935 3491.8 50
297.9359 3848.8 56
312.9456 7328.7 106
313.9311 61191.4 892
331.9416 68472.3 999
332.9714 2540.5 37
368.9726 6914.8 100
386.9834 62654.6 914
396.846 3469.5 50
397.8129 6569.8 95
404.9941 7350.2 107
422.8122 29453.6 429
438.8437 11588 169
496.8485 3061.6 44
//
