ACCESSION: MSBNK-Eawag-EA289813
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0w90-0920000000-ee3517d718393493f344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.018 C5H2N+ 1 76.0182 -1.91
89.0387 C7H5+ 1 89.0386 1.72
101.9974 C6NO+ 1 101.9974 -0.2
103.0417 C7H5N+ 1 103.0417 0.29
104.0127 C6H2NO+ 1 104.0131 -3.65
104.0498 C7H6N+ 1 104.0495 2.83
114.0337 C8H4N+ 1 114.0338 -0.75
115.0417 C8H5N+ 1 115.0417 0.43
116.0499 C8H6N+ 1 116.0495 3.66
142.0291 C9H4NO+ 1 142.0287 2.39
143.0368 C9H5NO+ 1 143.0366 1.36
159.0316 C9H5NO2+ 1 159.0315 0.57
160.0394 C9H6NO2+ 1 160.0393 0.78
170.0238 C10H4NO2+ 1 170.0237 1.03
172.0392 C10H6NO2+ 1 172.0393 -0.49
177.9149 C3HIN+ 1 177.9148 0.49
188.0338 C10H6NO3+ 1 188.0342 -2.02
188.9198 C5H2I+ 1 188.9196 1.41
201.9149 C5HIN+ 1 201.9148 0.13
202.0494 C11H8NO3+ 1 202.0499 -2.18
204.9137 C5H2IO+ 2 204.9145 -4
242.9181 C7H2INO+ 1 242.9176 2.21
257.9403 C8H5INO+ 1 257.941 -2.98
269.9409 C9H5INO+ 1 269.941 -0.55
293.9003 C5HIN3O4+ 1 293.9006 -1.12
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
76.018 1668.6 99
89.0387 2321.9 138
101.9974 16794.9 999
103.0417 4103.6 244
104.0127 2006.7 119
104.0498 1676.4 99
114.0337 7539 448
115.0417 3274.4 194
116.0499 1626 96
142.0291 3082.6 183
143.0368 2703.4 160
159.0316 2490.5 148
160.0394 6375 379
170.0238 7043.2 418
172.0392 6060.5 360
177.9149 3211.4 191
188.0338 3022.8 179
188.9198 2952.8 175
201.9149 1825.5 108
202.0494 2067.9 123
204.9137 2273.5 135
242.9181 1781.7 105
257.9403 2287 136
269.9409 3130.6 186
293.9003 8523.2 506
//
