ACCESSION: MSBNK-Eawag-EA289810
RECORD_TITLE: Iobitridol; 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 2898
CH$NAME: Iobitridol
CH$NAME: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((5-hydroxy-2-(hydroxymethyl)-1-oxopropyl)amino)-2,4,6-triiodo-N,N'-dimethyl-
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H28I3N3O9
CH$EXACT_MASS: 834.8960
CH$SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
CH$LINK: CAS
136949-58-1
CH$LINK: KEGG
D01181
CH$LINK: PUBCHEM
CID:65985
CH$LINK: INCHIKEY
YLPBXIKWXNRACS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59379
CH$LINK: COMPTOX
DTXSID90869865
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 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0023
MS$FOCUSED_ION: PRECURSOR_M/Z 835.9032
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: splash10-0udi-0035910000-0e3b349bde4e05f98287
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0758 C4H10NO+ 1 88.0757 1.59
170.0236 C10H4NO2+ 1 170.0237 -0.26
200.0334 C11H6NO3+ 1 200.0342 -4
201.0416 C11H7NO3+ 1 201.042 -2.36
218.045 C11H8NO4+ 1 218.0448 1.08
243.0776 C13H11N2O3+ 1 243.0764 4.98
245.0921 C13H13N2O3+ 1 245.0921 0.17
273.0866 C14H13N2O4+ 1 273.087 -1.33
275.1034 C14H15N2O4+ 1 275.1026 2.93
293.9028 C7H3IO5+ 1 293.902 2.95
297.9352 C10H5INO2+ 1 297.936 -2.59
313.9304 C10H5INO3+ 1 313.9309 -1.58
317.9626 C11N3O9+ 2 317.9629 -1.05
321.1078 C15H17N2O6+ 2 321.1081 -1.1
328.9176 C10H4INO4+ 1 328.918 -0.96
339.9102 C11H3INO4+ 1 339.9101 0.32
343.9417 C11H7INO4+ 1 343.9414 0.84
358.9278 C11H6INO5+ 1 358.9285 -2.12
361.9522 C11H9INO5+ 1 361.952 0.42
369.9197 C12H5INO5+ 2 369.9207 -2.72
387.9325 C12H7INO6+ 2 387.9313 3.06
400.9991 C14H14IN2O4+ 1 400.9993 -0.38
405.9424 C12H9INO7+ 1 405.9418 1.41
423.833 C10H4I2NO2+ 1 423.8326 0.85
426.9786 C15H12IN2O5+ 1 426.9785 0.08
431.0097 C15H16IN2O5+ 1 431.0098 -0.27
439.791 C9I2NO4+ 1 439.7911 -0.23
449.0208 C15H18IN2O6+ 2 449.0204 0.84
451.8251 C6H4I2N3O5+ 2 451.8235 3.56
456.9937 C19H12IN3O3+ 1 456.9918 4.27
457.7987 C6H4I2O8+ 2 457.799 -0.62
497.8327 C12H6I2NO5+ 2 497.833 -0.69
554.8906 C15H13I2N2O5+ 2 554.8908 -0.44
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
88.0758 3980.3 122
170.0236 3092.8 95
200.0334 2543 78
201.0416 2062.2 63
218.045 4200.6 129
243.0776 2396.8 73
245.0921 2461.6 75
273.0866 8964.3 276
275.1034 4454.5 137
293.9028 5949.8 183
297.9352 2485.5 76
313.9304 3269 100
317.9626 6761.5 208
321.1078 5233.7 161
328.9176 5225.7 161
339.9102 6295.4 194
343.9417 11755.3 362
358.9278 2101.6 64
361.9522 3913.3 120
369.9197 3174.8 97
387.9325 6494.5 200
400.9991 32373.2 999
405.9424 4703.8 145
423.833 4106.7 126
426.9786 6705 206
431.0097 7892 243
439.791 8895.8 274
449.0208 2672.4 82
451.8251 1774.9 54
456.9937 2174 67
457.7987 2328.3 71
497.8327 14952.2 461
554.8906 12928.2 398
//
