ACCESSION: MSBNK-Eawag-EA289812
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-022i-0940000000-3e41429ba1f6d9cd99b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -2.65
101.9974 C6NO+ 1 101.9974 -0.1
103.0416 C7H5N+ 1 103.0417 -0.3
104.0127 C6H2NO+ 1 104.0131 -3.27
114.0337 C8H4N+ 1 114.0338 -0.84
142.0288 C9H4NO+ 1 142.0287 0.28
144.0444 C9H6NO+ 1 144.0444 0.14
159.0308 C9H5NO2+ 1 159.0315 -3.96
160.0026 C8H2NO3+ 1 160.0029 -2.18
160.0391 C9H6NO2+ 1 160.0393 -1.59
161.0471 C9H7NO2+ 1 161.0471 -0.25
170.0235 C10H4NO2+ 1 170.0237 -0.73
171.0554 C10H7N2O+ 1 171.0553 0.65
172.0391 C10H6NO2+ 1 172.0393 -1.13
185.0709 C11H9N2O+ 1 185.0709 0
188.0344 C10H6NO3+ 1 188.0342 1.01
196.1699 C12H22NO+ 1 196.1696 1.73
200.0347 C11H6NO3+ 1 200.0342 2.3
201.0422 C11H7NO3+ 1 201.042 0.57
202.0497 C11H8NO3+ 1 202.0499 -1.09
204.9147 C5H2IO+ 1 204.9145 0.83
243.9249 C7H3INO+ 1 243.9254 -1.8
256.8969 C7INO2+ 1 256.8968 0.36
257.9411 C8H5INO+ 1 257.941 0.39
269.9407 C9H5INO+ 1 269.941 -1.18
285.9363 C9H5INO2+ 1 285.936 1.28
295.92 C10H3INO2+ 1 295.9203 -0.92
313.9307 C10H5INO3+ 1 313.9309 -0.6
325.9326 C14H3IN2+ 1 325.9335 -2.97
383.8026 C7I2NO2+ 1 383.8013 3.36
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
70.0649 1720.5 82
101.9974 12630 603
103.0416 1610.5 76
104.0127 1683.6 80
114.0337 6696.9 320
142.0288 3222.2 153
144.0444 3232.3 154
159.0308 1965.5 93
160.0026 2071.4 98
160.0391 7734.7 369
161.0471 2430 116
170.0235 20906.1 999
171.0554 3947 188
172.0391 4864 232
185.0709 3685 176
188.0344 5914.6 282
196.1699 2097.5 100
200.0347 2181.4 104
201.0422 4023.8 192
202.0497 3218.2 153
204.9147 2329.9 111
243.9249 1779.8 85
256.8969 5581.9 266
257.9411 4255.8 203
269.9407 6289.4 300
285.9363 8619.3 411
295.92 5456.2 260
313.9307 4010.6 191
325.9326 2651.4 126
383.8026 2330.5 111
//
