ACCESSION: MSBNK-Eawag-EA289811
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0079-0797100000-2bd8fcb743a30f317917
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0756 C4H10NO+ 1 88.0757 -1.25
101.9973 C6NO+ 1 101.9974 -1.67
149.0015 C11HO+ 1 149.0022 -4.57
160.0396 C9H6NO2+ 1 160.0393 2.16
161.0471 C9H7NO2+ 1 161.0471 0.12
170.0237 C10H4NO2+ 1 170.0237 0.27
171.0554 C10H7N2O+ 1 171.0553 0.82
172.0388 C10H6NO2+ 1 172.0393 -2.64
185.0711 C11H9N2O+ 1 185.0709 0.65
186.0188 C10H4NO3+ 1 186.0186 1.02
187.0262 C10H5NO3+ 1 187.0264 -0.83
188.0341 C10H6NO3+ 1 188.0342 -0.85
196.1675 C10H20N4+ 1 196.1682 -3.61
200.0342 C11H6NO3+ 1 200.0342 -0.05
201.042 C11H7NO3+ 1 201.042 -0.47
202.0499 C11H8NO3+ 1 202.0499 0.35
205.0371 C10H7NO4+ 1 205.037 0.49
213.0659 C12H9N2O2+ 1 213.0659 0.22
215.0814 C12H11N2O2+ 1 215.0815 -0.44
218.0445 C11H8NO4+ 1 218.0448 -1.07
243.0752 C13H11N2O3+ 1 243.0764 -4.93
256.8968 C7INO2+ 1 256.8968 0.05
269.9402 C9H5INO+ 1 269.941 -2.96
273.0875 C14H13N2O4+ 1 273.087 1.75
275.1015 C14H15N2O4+ 1 275.1026 -4.16
285.9361 C9H5INO2+ 1 285.936 0.41
293.9026 C7H3IO5+ 1 293.902 2.03
295.9199 C10H3INO2+ 1 295.9203 -1.43
297.9348 C10H5INO2+ 1 297.936 -3.9
299.952 C10H7INO2+ 1 299.9516 1.46
313.9311 C10H5INO3+ 1 313.9309 0.61
317.9626 C11N3O9+ 2 317.9629 -1.09
325.9319 C11H5INO3+ 1 325.9309 3.17
328.9183 C10H4INO4+ 1 328.918 1.16
339.9092 C11H3INO4+ 1 339.9101 -2.59
343.941 C11H7INO4+ 1 343.9414 -1.37
357.9199 C11H5INO5+ 1 357.9207 -2.34
383.8011 C7I2NO2+ 1 383.8013 -0.42
385.817 C7H2I2NO2+ 1 385.817 0.13
423.8314 C10H4I2NO2+ 2 423.8326 -2.88
439.7908 C9I2NO4+ 1 439.7911 -0.66
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
88.0756 2436.2 148
101.9973 2384.4 145
149.0015 1971.1 120
160.0396 2682.8 163
161.0471 1598.2 97
170.0237 16406.4 999
171.0554 2518.2 153
172.0388 2711 165
185.0711 3382.4 205
186.0188 2605.1 158
187.0262 5363.5 326
188.0341 8341.3 507
196.1675 2707.4 164
200.0342 7733 470
201.042 3941.8 240
202.0499 2222.5 135
205.0371 2866.2 174
213.0659 2347.3 142
215.0814 3876.7 236
218.0445 5241 319
243.0752 1536.5 93
256.8968 2061.7 125
269.9402 5258.5 320
273.0875 2733.9 166
275.1015 2023.9 123
285.9361 10710.9 652
293.9026 2989.1 182
295.9199 4301.1 261
297.9348 2254.6 137
299.952 2873.4 174
313.9311 11500.1 700
317.9626 7543.5 459
325.9319 2766.8 168
328.9183 5342.7 325
339.9092 2485.6 151
343.941 8088.3 492
357.9199 2249.9 136
383.8011 9107.3 554
385.817 2955.5 179
423.8314 3922.8 238
439.7908 7312.9 445
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