ACCESSION: MSBNK-Eawag-EA024110
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-01q0-0029100000-7ab2a3a438da2c327111
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.06 C3H8NO+ 1 74.06 -0.95
176.0217 C8H4N2O3+ 1 176.0216 0.15
229.0602 C12H9N2O3+ 1 229.0608 -2.48
259.0344 C12H7N2O5+ 1 259.0349 -2.11
259.0713 C13H11N2O4+ 1 259.0713 -0.01
260.079 C13H12N2O4+ 1 260.0792 -0.65
269.9404 C9H5INO+ 1 269.941 -2.4
277.0813 C13H13N2O5+ 1 277.0819 -2.34
285.9358 C9H5INO2+ 1 285.936 -0.43
295.9203 C10H3INO2+ 1 295.9203 -0.18
297.9358 C10H5INO2+ 1 297.936 -0.41
312.9472 C10H6IN2O2+ 1 312.9469 1.14
313.9307 C10H5INO3+ 1 313.9309 -0.69
330.9208 C9H4IN2O4+ 1 330.921 -0.76
331.941 C10H7INO4+ 1 331.9414 -1.18
368.9731 C13H10IN2O3+ 1 368.9731 0.04
386.9486 C12H8IN2O5+ 2 386.9472 3.6
386.9835 C13H12IN2O4+ 1 386.9836 -0.42
396.8458 C9H5I2NO+ 1 396.8455 0.73
397.8159 C5H4I2O5+ 2 397.8143 4.17
404.9941 C13H14IN2O5+ 1 404.9942 -0.11
422.8115 C9HI2N2O2+ 2 422.8122 -1.68
438.8433 C10H5I2N2O2+ 1 438.8435 -0.34
441.8066 C9H2I2NO4+ 1 441.8068 -0.38
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
74.06 7653.5 144
176.0217 2327.7 44
229.0602 2808.3 53
259.0344 5235.9 99
259.0713 10618.3 200
260.079 5463.2 103
269.9404 4615.1 87
277.0813 7194.1 136
285.9358 9815.6 185
295.9203 3526.5 66
297.9358 1737.3 32
312.9472 3806.2 71
313.9307 43403.2 821
330.9208 2930 55
331.941 52812.3 999
368.9731 5826 110
386.9486 3305.2 62
386.9835 50021.5 946
396.8458 2490.3 47
397.8159 5158.4 97
404.9941 5282.1 99
422.8115 17606.1 333
438.8433 7951.5 150
441.8066 5650.1 106
//
