ACCESSION: MSBNK-Eawag-EA024109
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-000i-0009260000-a8fb01b248145efbd632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.06 C3H8NO+ 1 74.06 -0.54
277.0815 C13H13N2O5+ 1 277.0819 -1.4
295.0925 C13H15N2O6+ 1 295.0925 0.09
313.9297 C10H5INO3+ 2 313.9309 -3.81
325.9644 C7H9IN3O4+ 2 325.9632 3.62
330.9198 C9H4IN2O4+ 2 330.921 -3.66
331.9408 C10H7INO4+ 1 331.9414 -1.81
386.948 C12H8IN2O5+ 1 386.9472 1.87
386.9834 C13H12IN2O4+ 1 386.9836 -0.52
404.9944 C13H14IN2O5+ 1 404.9942 0.43
413.9705 C14H11IN2O5+ 1 413.9707 -0.44
422.8114 C9HI2N2O2+ 2 422.8122 -1.77
485.8328 C11H6I2NO5+ 1 485.833 -0.38
496.8492 C12H7I2N2O4+ 2 496.849 0.42
514.8578 C9H11I2NO8+ 2 514.8569 1.74
531.9001 C13H14I2N2O5+ 2 531.8987 2.63
540.8755 C14H11I2N2O5+ 2 540.8752 0.64
541.8825 C14H12I2N2O5+ 2 541.883 -0.99
558.8851 C13H22I3+ 2 558.885 0.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
74.06 9102.4 83
277.0815 5323.4 48
295.0925 2345.1 21
313.9297 3670.9 33
325.9644 2469.9 22
330.9198 1604.5 14
331.9408 4841.4 44
386.948 15388.3 140
386.9834 109433.1 999
404.9944 11164 101
413.9705 13794.6 125
422.8114 2772.5 25
485.8328 4021.1 36
496.8492 9975.6 91
514.8578 7799.7 71
531.9001 6416.9 58
540.8755 4553 41
541.8825 30443.3 277
558.8846 16801.08269 153
558.8851 38488.1 351
//
