ACCESSION: MSBNK-Eawag-EA289805
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-02mu-0695000000-62aff53728c072b75c0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0648 C4H8N+ 1 70.0651 -4.51
101.9975 C6NO+ 1 101.9974 0.69
160.0391 C9H6NO2+ 1 160.0393 -1.03
170.0237 C10H4NO2+ 1 170.0237 0.21
185.0709 C11H9N2O+ 1 185.0709 -0.1
186.0183 C10H4NO3+ 1 186.0186 -1.18
187.0264 C10H5NO3+ 1 187.0264 -0.02
188.0337 C10H6NO3+ 1 188.0342 -2.55
196.1665 C7H22N3O3+ 1 196.1656 4.8
200.034 C11H6NO3+ 1 200.0342 -0.9
201.0417 C11H7NO3+ 1 201.042 -1.56
202.0496 C11H8NO3+ 1 202.0499 -1.24
205.0372 C10H7NO4+ 1 205.037 1.22
213.0652 C12H9N2O2+ 1 213.0659 -3.21
215.0815 C12H11N2O2+ 1 215.0815 -0.11
218.0442 C11H8NO4+ 1 218.0448 -2.5
243.0756 C13H11N2O3+ 1 243.0764 -3.37
269.941 C9H5INO+ 1 269.941 -0.07
285.9359 C9H5INO2+ 1 285.936 -0.15
293.897 C2H3IN2O7+ 1 293.8979 -3.16
295.9194 C10H3INO2+ 1 295.9203 -2.88
299.953 C10H7INO2+ 2 299.9516 4.66
313.9306 C10H5INO3+ 1 313.9309 -0.79
317.9627 C11N3O9+ 2 317.9629 -0.58
339.9103 C11H3INO4+ 1 339.9101 0.38
343.9403 C11H7INO4+ 2 343.9414 -3.23
355.8033 C3H2I2O4+ 2 355.8037 -1.06
357.9217 C11H5INO5+ 2 357.9207 2.83
383.8002 C7I2NO2+ 2 383.8013 -2.87
385.8164 C7H2I2NO2+ 1 385.817 -1.51
400.9977 C14H14IN2O4+ 2 400.9993 -3.87
423.8332 C10H4I2NO2+ 1 423.8326 1.51
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
70.0648 3717.8 147
101.9975 4160 164
160.0391 2906.4 115
170.0237 25220.1 999
185.0709 6645 263
186.0183 4719.1 186
187.0264 5738.9 227
188.0337 7966 315
196.1665 2415.9 95
200.034 10510.3 416
201.0417 7658.3 303
202.0496 3824 151
205.0372 2320.3 91
213.0652 4065 161
215.0815 2823.6 111
218.0442 7667.9 303
243.0756 2838.8 112
269.941 6902.4 273
285.9359 14707.8 582
293.897 8731.3 345
295.9194 6278.6 248
299.953 2454.9 97
313.9306 13484.8 534
317.9627 7836.7 310
339.9103 3351 132
343.9403 9229.6 365
355.8033 3093 122
357.9217 3265.2 129
383.8002 9895.6 391
385.8164 3116.1 123
400.9977 4207 166
423.8332 4046.8 160
//
