ACCESSION: MSBNK-Eawag-EA024007
RECORD_TITLE: Iomeprol; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 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$SPLASH: splash10-00kr-2940000000-a5e43bfc64d945f0572a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.64
66.0339 C4H4N+ 1 66.0338 0.82
72.0443 C3H6NO+ 1 72.0444 -0.56
76.0181 C5H2N+ 1 76.0182 -0.73
76.0307 C6H4+ 1 76.0308 -0.02
79.0416 C5H5N+ 1 79.0417 -0.64
80.0497 C5H6N+ 1 80.0495 2.93
90.0338 C6H4N+ 1 90.0338 -0.28
91.0417 C6H5N+ 1 91.0417 0.1
92.0495 C6H6N+ 1 92.0495 0.7
103.0417 C7H5N+ 1 103.0417 0.77
104.0495 C7H6N+ 1 104.0495 0.43
106.0287 C6H4NO+ 1 106.0287 -0.76
108.0447 C6H6NO+ 1 108.0444 3.05
114.0337 C8H4N+ 1 114.0338 -1.45
118.0288 C7H4NO+ 1 118.0287 0.51
119.0365 C7H5NO+ 1 119.0366 -0.63
120.044 C7H6NO+ 1 120.0444 -3.33
130.0281 C8H4NO+ 1 130.0287 -4.85
131.0363 C8H5NO+ 1 131.0366 -2.33
132.0443 C8H6NO+ 1 132.0444 -0.83
146.0236 C8H4NO2+ 1 146.0237 -0.31
147.031 C8H5NO2+ 1 147.0315 -3.4
148.039 C8H6NO2+ 1 148.0393 -2.19
160.0388 C9H6NO2+ 1 160.0393 -3.22
161.047 C9H7NO2+ 1 161.0471 -0.74
162.0183 C8H4NO3+ 1 162.0186 -1.66
162.0552 C9H8NO2+ 1 162.055 1.33
164.0339 C8H6NO3+ 1 164.0342 -1.95
177.0417 C9H7NO3+ 1 177.042 -1.78
188.9194 C5H2I+ 1 188.9196 -1.19
193.0369 C9H7NO4+ 1 193.037 -0.51
195.052 C9H9NO4+ 1 195.0526 -3.23
217.9453 C6H5IN+ 1 217.9461 -3.6
245.9398 C7H5INO+ 1 245.941 -4.95
257.9409 C8H5INO+ 1 257.941 -0.5
287.9514 C9H7INO2+ 1 287.9516 -0.84
613.922 C12H18I2N5O8+ 1 613.9239 -3.22
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
63.023 3024.7 49
66.0339 3948.1 65
72.0443 2851.8 47
76.0181 5461.3 90
76.0307 2953.8 48
79.0416 7420.9 122
80.0497 2976.7 49
90.0338 7392.8 122
91.0417 14625.2 241
92.0495 8412.1 138
103.0417 7846.4 129
104.0495 11287.1 186
106.0287 6429.3 106
108.0447 4318.4 71
114.0337 2701.1 44
118.0288 15945 263
119.0365 23306.2 385
120.044 7849.2 129
130.0281 3673.7 60
131.0363 6425.9 106
132.0443 17909.1 295
146.0236 23691.3 391
147.031 3621.8 59
148.039 4175 68
160.0388 9687 160
161.047 20886 345
162.0183 3680.8 60
162.0552 10771.7 177
164.0339 3809.7 62
177.0417 10707.6 176
188.9194 14405.7 237
193.0369 12203.9 201
195.052 2953 48
217.9453 8317.1 137
245.9398 6859.5 113
257.9409 31453 519
287.9514 60467.9 999
613.922 2231.6 36
//
