ACCESSION: MSBNK-Eawag-EA024103
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-000i-0009460000-0f97940b9ccd4ed8dfac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.06 C3H8NO+ 1 74.06 -0.27
277.0812 C13H13N2O5+ 1 277.0819 -2.55
293.9456 C4H9INO6+ 1 293.9469 -4.53
313.9299 C10H5INO3+ 1 313.9309 -3.21
331.9418 C10H7INO4+ 1 331.9414 1.11
332.9735 C10H10IN2O3+ 1 332.9731 1.33
386.9829 C13H12IN2O4+ 1 386.9836 -1.86
404.9939 C13H14IN2O5+ 1 404.9942 -0.66
413.9704 C14H11IN2O5+ 1 413.9707 -0.8
430.9737 C14H12IN2O6+ 2 430.9735 0.56
441.8081 C9H2I2NO4+ 2 441.8068 2.94
485.8332 C11H6I2NO5+ 1 485.833 0.5
496.8486 C12H7I2N2O4+ 2 496.849 -0.72
514.8555 C9H11I2NO8+ 2 514.8569 -2.69
531.9009 C13H14I2N2O5+ 2 531.8987 4.19
540.8739 C14H11I2N2O5+ 2 540.8752 -2.47
541.8833 C14H12I2N2O5+ 2 541.883 0.44
558.885 C13H22I3+ 2 558.885 0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
74.06 14793.5 96
277.0812 6942.5 45
293.9456 6383.7 41
313.9299 4673.8 30
331.9418 9322.5 61
332.9735 2691.5 17
386.9829 152657 999
404.9939 15100.6 98
413.9704 25396.4 166
430.9737 19026.3 124
441.8081 4075.9 26
485.8332 6176.5 40
496.8486 13661.1 89
514.8555 8454.9 55
531.9009 10346.7 67
540.8739 5382.5 35
541.8833 49672.6 325
558.885 51691.9 338
//
