ACCESSION: MSBNK-Eawag-EA289807
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0w29-0920000000-2864a92f92a95eae6336
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0185 C5H2N+ 1 76.0182 4.27
89.0386 C7H5+ 1 89.0386 0.38
101.9976 C6NO+ 1 101.9974 1.18
103.0418 C7H5N+ 1 103.0417 1.06
104.0129 C6H2NO+ 1 104.0131 -1.64
104.0498 C7H6N+ 1 104.0495 2.64
114.034 C8H4N+ 1 114.0338 1.18
116.049 C8H6N+ 1 116.0495 -4.01
132.0443 C8H6NO+ 1 132.0444 -0.83
141.02 C7HN4+ 1 141.0196 3.39
142.0283 C9H4NO+ 1 142.0287 -2.82
143.0372 C9H5NO+ 1 143.0366 4.58
159.0322 C9H5NO2+ 1 159.0315 4.28
160.0395 C9H6NO2+ 1 160.0393 1.22
170.0234 C10H4NO2+ 1 170.0237 -1.73
177.9143 C3HIN+ 1 177.9148 -3.11
188.9196 C5H2I+ 1 188.9196 0.03
201.9144 C5HIN+ 1 201.9148 -2.1
202.0506 C11H8NO3+ 1 202.0499 3.47
257.9409 C8H5INO+ 1 257.941 -0.54
269.9409 C9H5INO+ 1 269.941 -0.44
293.8872 C3H3IO8+ 1 293.8867 1.82
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
76.0185 3694.2 172
89.0386 4545.3 212
101.9976 21356.4 999
103.0418 4247.6 198
104.0129 4329.3 202
104.0498 2153.6 100
114.034 12911.3 603
116.049 3713.8 173
132.0443 3855.5 180
141.02 3253.4 152
142.0283 4816.1 225
143.0372 3751.8 175
159.0322 3375.4 157
160.0395 10222.5 478
170.0234 11613.1 543
177.9143 3916.3 183
188.9196 4244.5 198
201.9144 3200.5 149
202.0506 3840.8 179
257.9409 2771.1 129
269.9409 4444.3 207
293.8872 8048.1 376
//
