ACCESSION: MSBNK-Eawag-EA024210
RECORD_TITLE: Iopromide; 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 242
CH$NAME: Iopromide
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24I3N3O8
CH$EXACT_MASS: 790.8698
CH$SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
CH$LINK: CAS
73334-07-3
CH$LINK: KEGG
D01893
CH$LINK: PUBCHEM
CID:3736
CH$LINK: INCHIKEY
DGAIEPBNLOQYER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3605
CH$LINK: COMPTOX
DTXSID0023163
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.9579
MS$FOCUSED_ION: PRECURSOR_M/Z 791.877
MS$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$SPLASH: splash10-014j-0069200000-62d759cca8eecea14e65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0755 C4H10NO+ 1 88.0757 -1.93
188.0334 C10H6NO3+ 1 188.0342 -4.46
203.0214 C10H5NO4+ 1 203.0213 0.35
259.0706 C13H11N2O4+ 1 259.0713 -2.98
277.0821 C13H13N2O5+ 1 277.0819 0.73
283.9205 C9H3INO2+ 1 283.9203 0.73
287.952 C9H7INO2+ 1 287.9516 1.52
293.8844 CHIN3O7+ 1 293.8854 -3.18
293.9045 C10HINO2+ 1 293.9047 -0.49
298.931 C9H4IN2O2+ 1 298.9312 -0.61
299.915 C9H3INO3+ 1 299.9152 -0.69
312.9468 C10H6IN2O2+ 1 312.9469 -0.1
313.9307 C10H5INO3+ 1 313.9309 -0.37
317.9255 C9H5INO4+ 1 317.9258 -0.95
326.9021 C10H2INO4+ 1 326.9023 -0.54
330.9565 C10H8IN2O3+ 1 330.9574 -2.83
331.941 C10H7INO4+ 1 331.9414 -1.3
344.9132 C10H4INO5+ 1 344.9129 1.01
357.9195 C11H5INO5+ 2 357.9207 -3.26
372.9678 C12H10IN2O4+ 1 372.968 -0.62
386.9824 C13H12IN2O4+ 2 386.9836 -3.23
404.9941 C13H14IN2O5+ 1 404.9942 -0.19
413.8121 C8H2I2NO3+ 1 413.8119 0.59
413.9701 C14H11IN2O5+ 1 413.9707 -1.45
423.7963 C9I2NO3+ 1 423.7962 0.27
425.8117 C9H2I2NO3+ 1 425.8119 -0.32
441.8056 C6H4I2O7+ 2 441.8041 3.42
485.8305 C8H8I2O8+ 2 485.8303 0.34
527.8666 C13H10I2N2O5+ 2 527.8674 -1.44
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
88.0755 1899.6 26
188.0334 1660.6 23
203.0214 1675.1 23
259.0706 3914.9 55
277.0821 1832.6 26
283.9205 3400.3 48
287.952 2891.9 41
293.8844 3893.5 55
293.9045 6412.9 91
298.931 4767.4 67
299.915 58391.6 829
312.9468 6540.3 92
313.9307 10325 146
317.9255 70339.7 999
326.9021 8706.5 123
330.9565 1689.3 23
331.941 1851.5 26
344.9132 3148.6 44
357.9195 5952.9 84
372.9678 6878.7 97
386.9824 5158.9 73
404.9941 2396.4 34
413.8121 1839.4 26
413.9701 2211.9 31
423.7963 10634.5 151
425.8117 4945 70
441.8056 9088.2 129
485.8305 2655.3 37
527.8666 1876.1 26
//
