ACCESSION: MSBNK-Eawag-EA289806
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0mbi-0941000000-f370ded530a0fb021596
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
101.9974 C6NO+ 1 101.9974 -0.59
103.0419 C7H5N+ 1 103.0417 2.71
104.0498 C7H6N+ 1 104.0495 3.02
114.034 C8H4N+ 1 114.0338 1.18
115.0412 C8H5N+ 1 115.0417 -4.18
132.0442 C8H6NO+ 1 132.0444 -1.44
141.0201 C7HN4+ 1 141.0196 4.02
142.0282 C9H4NO+ 1 142.0287 -3.66
144.045 C9H6NO+ 1 144.0444 4.16
159.0314 C9H5NO2+ 1 159.0315 -0.31
160.0031 C8H2NO3+ 1 160.0029 1.38
160.039 C9H6NO2+ 1 160.0393 -1.84
170.0236 C10H4NO2+ 1 170.0237 -0.32
172.039 C10H6NO2+ 1 172.0393 -1.54
185.0712 C11H9N2O+ 1 185.0709 1.25
188.0338 C10H6NO3+ 1 188.0342 -2.44
196.1693 C12H22NO+ 1 196.1696 -1.69
200.0349 C11H6NO3+ 1 200.0342 3.6
242.9172 C7H2INO+ 1 242.9176 -1.37
243.9258 C7H3INO+ 1 243.9254 1.52
256.8967 C7INO2+ 1 256.8968 -0.5
257.9409 C8H5INO+ 1 257.941 -0.73
269.9413 C9H5INO+ 1 269.941 0.82
285.9363 C9H5INO2+ 1 285.936 1.14
293.8995 C5HIN3O4+ 1 293.9006 -3.81
295.9197 C10H3INO2+ 1 295.9203 -2
313.9307 C10H5INO3+ 1 313.9309 -0.41
325.9323 C11H5INO3+ 2 325.9309 4.4
355.8049 C3H2I2O4+ 2 355.8037 3.24
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
101.9974 19526.7 728
103.0419 3299.6 123
104.0498 3037.2 113
114.034 6706.1 250
115.0412 2153.4 80
132.0442 4109 153
141.0201 3924 146
142.0282 3332 124
144.045 4585.5 171
159.0314 5886.3 219
160.0031 3431.9 127
160.039 9830.5 366
170.0236 26786.2 999
172.039 4379.8 163
185.0712 4887.2 182
188.0338 7889.4 294
196.1693 3057.3 114
200.0349 4134.4 154
242.9172 3060.8 114
243.9258 3319.1 123
256.8967 6930.1 258
257.9409 6810.2 253
269.9413 8105.8 302
285.9363 12340 460
293.8995 7767.9 289
295.9197 5739.5 214
313.9307 6198.2 231
325.9323 2610.2 97
355.8049 6115 228
//
