ACCESSION: MSBNK-Eawag-EA289804
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 45%; 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 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 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 1.6 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: splash10-0udl-0025910000-f99bef04d2b15a84b61c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0755 C4H10NO+ 1 88.0757 -1.93
170.0234 C10H4NO2+ 1 170.0237 -1.2
196.1662 C7H22N3O3+ 1 196.1656 3.32
200.035 C11H6NO3+ 1 200.0342 4.1
245.0931 C13H13N2O3+ 1 245.0921 4.04
273.0874 C14H13N2O4+ 1 273.087 1.34
275.1023 C14H15N2O4+ 1 275.1026 -1.18
293.8959 HIN5O6+ 1 293.8966 -2.47
317.963 C11N3O9+ 2 317.9629 0.2
325.9312 C11H5INO3+ 1 325.9309 1.05
328.9185 C10H4INO4+ 1 328.918 1.65
339.1231 C20H19O5+ 1 339.1227 1.15
339.9103 C11H3INO4+ 1 339.9101 0.61
343.9414 C11H7INO4+ 1 343.9414 0.05
357.9217 C11H5INO5+ 2 357.9207 2.86
358.9298 C11H6INO5+ 2 358.9285 3.7
361.9524 C11H9INO5+ 1 361.952 0.98
369.9189 C12H5INO5+ 2 369.9207 -4.94
387.9302 C12H7INO6+ 2 387.9313 -2.71
400.9992 C14H14IN2O4+ 1 400.9993 -0.23
405.9437 C12H9INO7+ 2 405.9418 4.57
423.8327 C10H4I2NO2+ 1 423.8326 0.12
426.9778 C15H12IN2O5+ 2 426.9785 -1.86
431.0085 C15H16IN2O5+ 2 431.0098 -3.03
439.7916 C9I2NO4+ 1 439.7911 1.14
451.8212 C6H4I2N3O5+ 2 451.8235 -4.99
456.9908 C19H12IN3O3+ 2 456.9918 -2.23
457.8002 C6H4I2O8+ 2 457.799 2.5
497.834 C12H6I2NO5+ 2 497.833 1.92
554.8918 C15H13I2N2O5+ 2 554.8908 1.78
584.906 C19H13I2N3O3+ 1 584.9041 3.28
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
88.0755 3855.8 103
170.0234 2326.9 62
196.1662 3179.1 85
200.035 3211.6 85
245.0931 2618.3 70
273.0874 12787 342
275.1023 5408.3 144
293.8959 7319.3 195
317.963 5231.2 140
325.9312 4843.4 129
328.9185 8728.9 233
339.1231 3150.6 84
339.9103 4707.4 126
343.9414 18675.4 500
357.9217 4613.3 123
358.9298 3116.5 83
361.9524 5060.9 135
369.9189 4064.2 108
387.9302 5126.5 137
400.9992 37309.3 999
405.9437 6587.2 176
423.8327 4218.6 112
426.9778 5762.7 154
431.0085 10604.6 283
439.7916 13964.7 373
451.8212 2525.8 67
456.9908 3464 92
457.8002 3269.9 87
497.834 17479.7 468
554.8918 13198.1 353
584.906 3282.5 87
//
