ACCESSION: MSBNK-Eawag-EA024013
RECORD_TITLE: Iomeprol; 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 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 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 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$SPLASH: splash10-052r-2950000000-b08506fd442ea327e637
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.42
66.0338 C4H4N+ 1 66.0338 -0.54
76.0182 C5H2N+ 1 76.0182 0.19
76.0308 C6H4+ 1 76.0308 0.11
79.0416 C5H5N+ 1 79.0417 -0.89
90.0337 C6H4N+ 1 90.0338 -0.84
91.0415 C6H5N+ 1 91.0417 -1.43
92.0493 C6H6N+ 1 92.0495 -1.47
103.0416 C7H5N+ 1 103.0417 -0.3
104.0494 C7H6N+ 1 104.0495 -1.21
106.0285 C6H4NO+ 1 106.0287 -2.55
108.0447 C6H6NO+ 1 108.0444 2.4
114.0338 C8H4N+ 1 114.0338 0.04
118.0288 C7H4NO+ 1 118.0287 0.34
119.0365 C7H5NO+ 1 119.0366 -0.63
120.0441 C7H6NO+ 1 120.0444 -2.17
130.0289 C8H4NO+ 1 130.0287 0.84
131.0364 C8H5NO+ 1 131.0366 -1.41
132.0442 C8H6NO+ 1 132.0444 -1.14
136.0393 C7H6NO2+ 1 136.0393 -0.4
146.0236 C8H4NO2+ 1 146.0237 -0.24
148.0394 C8H6NO2+ 1 148.0393 0.51
160.039 C9H6NO2+ 1 160.0393 -1.84
161.0472 C9H7NO2+ 1 161.0471 0.44
162.0187 C8H4NO3+ 1 162.0186 0.62
162.0548 C9H8NO2+ 1 162.055 -0.96
164.0343 C8H6NO3+ 1 164.0342 0.31
177.042 C9H7NO3+ 1 177.042 0.03
177.9145 C3HIN+ 1 177.9148 -1.93
188.9193 C5H2I+ 1 188.9196 -1.66
193.0367 C9H7NO4+ 1 193.037 -1.29
217.9461 C6H5IN+ 1 217.9461 0.12
245.9407 C7H5INO+ 1 245.941 -1.21
257.9411 C8H5INO+ 1 257.941 0.24
273.9357 C8H5INO2+ 1 273.936 -0.89
287.9514 C9H7INO2+ 1 287.9516 -0.67
293.9055 C10HINO2+ 1 293.9047 2.78
293.9218 C2H5IN3O6+ 2 293.9218 0.24
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
63.0229 2296.8 72
66.0338 1862.4 58
76.0182 4474.2 140
76.0308 3073.9 96
79.0416 3646 114
90.0337 5737.3 180
91.0415 6353.7 199
92.0493 2947.9 92
103.0416 4289.5 134
104.0494 5425.3 170
106.0285 3058.3 96
108.0447 1587.8 49
114.0338 3117.2 98
118.0288 7427.1 233
119.0365 9715 305
120.0441 4353.2 136
130.0289 2083.8 65
131.0364 4315 135
132.0442 10229.3 321
136.0393 3488.1 109
146.0236 11508.6 362
148.0394 3612.9 113
160.039 4609.1 145
161.0472 11150.9 350
162.0187 1845.2 58
162.0548 8613.9 271
164.0343 3197.4 100
177.042 5980.5 188
177.9145 2704.2 85
188.9193 9681.5 304
193.0367 6624.1 208
217.9461 4491.3 141
245.9407 3169.1 99
257.9411 21069.3 663
273.9357 3467.7 109
287.9514 31745 999
293.9055 4091.6 128
293.9218 5884.2 185
//
