ACCESSION: MSBNK-Eawag-EA024011
RECORD_TITLE: Iomeprol; 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 240
CH$NAME: Iomeprol
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22I3N3O8
CH$EXACT_MASS: 776.8541
CH$SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
CH$LINK: CAS
78649-41-9
CH$LINK: KEGG
D01719
CH$LINK: PUBCHEM
CID:3731
CH$LINK: INCHIKEY
NJKDOADNQSYQEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3600
CH$LINK: COMPTOX
DTXSID1049061
AC$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 132.9578
MS$FOCUSED_ION: PRECURSOR_M/Z 777.8614
MS$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$SPLASH: splash10-000i-0292100000-5a987cc5321ffde2e24a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
90.0335 C6H4N+ 1 90.0338 -3.17
92.0494 C6H6N+ 1 92.0495 -0.28
104.0495 C7H6N+ 1 104.0495 -0.15
108.0444 C6H6NO+ 1 108.0444 -0.19
119.0366 C7H5NO+ 1 119.0366 -0.13
132.0443 C8H6NO+ 1 132.0444 -0.99
146.0237 C8H4NO2+ 1 146.0237 -0.03
148.0392 C8H6NO2+ 1 148.0393 -0.78
149.0474 C8H7NO2+ 1 149.0471 1.54
160.0394 C9H6NO2+ 1 160.0393 0.47
161.047 C9H7NO2+ 1 161.0471 -0.74
162.0547 C9H8NO2+ 1 162.055 -1.63
164.0339 C8H6NO3+ 1 164.0342 -1.7
166.0491 C8H8NO3+ 1 166.0499 -4.69
176.034 C9H6NO3+ 1 176.0342 -1.13
177.042 C9H7NO3+ 1 177.042 -0.25
178.0493 C9H8NO3+ 1 178.0499 -3.09
193.0369 C9H7NO4+ 1 193.037 -0.25
194.0446 C9H8NO4+ 1 194.0448 -0.74
195.0526 C9H9NO4+ 1 195.0526 -0.15
204.0292 C10H6NO4+ 1 204.0291 0.57
205.0612 C10H9N2O3+ 1 205.0608 2.01
217.0615 C11H9N2O3+ 1 217.0608 3.37
221.0931 C11H13N2O3+ 1 221.0921 4.62
222.039 C10H8NO5+ 1 222.0397 -3.15
245.9412 C7H5INO+ 1 245.941 0.66
247.0715 C12H11N2O4+ 1 247.0713 0.63
257.9409 C8H5INO+ 1 257.941 -0.57
273.9356 C8H5INO2+ 1 273.936 -1.21
275.9499 C5H9IO5+ 1 275.9489 3.47
277.0821 C13H13N2O5+ 1 277.0819 0.69
287.9513 C9H7INO2+ 1 287.9516 -1.12
291.9459 C8H7INO3+ 1 291.9465 -2.05
293.9144 C6H3IN2O4+ 1 293.9132 4.1
301.9309 C9H5INO3+ 1 301.9309 0.27
303.9463 C9H7INO3+ 1 303.9465 -0.75
305.9623 C9H9INO3+ 1 305.9622 0.33
313.9295 C10H5INO3+ 2 313.9309 -4.39
325.9407 C7H7IN2O5+ 2 325.9394 3.89
331.9412 C10H7INO4+ 1 331.9414 -0.61
349.9512 C10H9INO5+ 1 349.952 -2.19
386.9842 C13H12IN2O4+ 1 386.9836 1.52
404.9939 C13H14IN2O5+ 1 404.9942 -0.8
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
90.0335 1940.5 8
92.0494 1703.4 7
104.0495 1779.6 8
108.0444 2537.2 11
119.0366 2740.4 12
132.0443 4356.9 19
146.0237 1855.1 8
148.0392 3708.8 16
149.0474 2780.6 12
160.0394 2133.8 9
161.047 6671.7 29
162.0547 3038.2 13
164.0339 2232.4 10
166.0491 2817.7 12
176.034 3339.4 15
177.042 14516.4 65
178.0493 2579.5 11
193.0369 4473 20
194.0446 4347.5 19
195.0526 5835.1 26
204.0292 4610.9 20
205.0612 3487.5 15
217.0615 3757.6 16
221.0931 2560.3 11
222.039 3509.9 15
245.9412 5912.3 26
247.0715 3288.4 14
257.9409 11815.4 53
273.9356 16800.2 75
275.9499 3993.7 17
277.0821 9135.7 41
287.9513 222197.3 999
291.9459 7359.5 33
293.9144 6265 28
301.9309 10004.4 44
303.9463 3827.1 17
305.9623 8045.3 36
313.9295 2451.1 11
325.9407 2421.8 10
331.9412 45476.6 204
349.9512 4814.7 21
386.9842 2489 11
404.9939 36181.6 162
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