ACCESSION: MSBNK-Eawag-EA024006
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-000i-0690000000-50134c01bd57ba254445
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0442 C3H6NO+ 1 72.0444 -2.09
79.0416 C5H5N+ 1 79.0417 -0.89
80.0492 C5H6N+ 1 80.0495 -3.57
90.0339 C6H4N+ 1 90.0338 1.05
91.0417 C6H5N+ 1 91.0417 -0.01
92.0493 C6H6N+ 1 92.0495 -1.69
103.0417 C7H5N+ 1 103.0417 0.19
104.0494 C7H6N+ 1 104.0495 -0.34
106.0291 C6H4NO+ 1 106.0287 3.68
108.0442 C6H6NO+ 1 108.0444 -2.22
118.0286 C7H4NO+ 1 118.0287 -1.36
119.0363 C7H5NO+ 1 119.0366 -2.31
120.0444 C7H6NO+ 1 120.0444 0.08
131.0364 C8H5NO+ 1 131.0366 -1.34
136.0392 C7H6NO2+ 1 136.0393 -0.84
146.0237 C8H4NO2+ 1 146.0237 0.1
147.0315 C8H5NO2+ 1 147.0315 0.27
148.0397 C8H6NO2+ 1 148.0393 2.4
149.0476 C8H7NO2+ 1 149.0471 3.29
160.0394 C9H6NO2+ 1 160.0393 0.34
161.0469 C9H7NO2+ 1 161.0471 -1.61
162.0184 C8H4NO3+ 1 162.0186 -0.86
162.0549 C9H8NO2+ 1 162.055 -0.34
164.0343 C8H6NO3+ 1 164.0342 0.67
176.0334 C9H6NO3+ 1 176.0342 -4.37
177.0422 C9H7NO3+ 1 177.042 0.65
177.9156 C3HIN+ 1 177.9148 4.2
178.0497 C9H8NO3+ 1 178.0499 -0.9
188.919 C5H2I+ 1 188.9196 -3.25
193.037 C9H7NO4+ 1 193.037 0.11
195.0526 C9H9NO4+ 1 195.0526 0.11
204.0307 C11H2N5+ 1 204.0305 1.07
205.0605 C10H9N2O3+ 1 205.0608 -1.31
217.9456 C6H5IN+ 1 217.9461 -2.22
231.925 C6H3INO+ 1 231.9254 -1.76
245.941 C7H5INO+ 1 245.941 -0.11
247.0722 C12H11N2O4+ 1 247.0713 3.51
257.9408 C8H5INO+ 1 257.941 -0.85
273.9355 C8H5INO2+ 1 273.936 -1.84
287.9514 C9H7INO2+ 1 287.9516 -0.57
291.9461 C8H7INO3+ 1 291.9465 -1.4
301.9309 C9H5INO3+ 1 301.9309 0.11
331.9419 C10H7INO4+ 1 331.9414 1.29
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
72.0442 2437.2 11
79.0416 5530 25
80.0492 2086.6 9
90.0339 6810.2 31
91.0417 8842 41
92.0493 5291.2 24
103.0417 2774.3 12
104.0494 8043.8 37
106.0291 5587.2 26
108.0442 4475.9 20
118.0286 7905.9 36
119.0363 16398.4 76
120.0444 6561.3 30
131.0364 6333.2 29
136.0392 5239.4 24
146.0237 17169.4 80
147.0315 5000.6 23
148.0397 10507.3 48
149.0476 6676.3 31
160.0394 6416.3 29
161.0469 21414.1 99
162.0184 2428.5 11
162.0549 12011.3 55
164.0343 7725.1 36
176.0334 5368.7 25
177.0422 21298.1 99
177.9156 2743.9 12
178.0497 5490.9 25
188.919 5846.1 27
193.037 15351.4 71
195.0526 7290.8 33
204.0307 2846 13
205.0605 4138.2 19
217.9456 8464.7 39
231.925 3082.6 14
245.941 9987.3 46
247.0722 3221.5 15
257.9408 43163.1 201
273.9355 16279.8 75
287.9514 214359.5 999
291.9461 3207.4 14
301.9309 3238.4 15
331.9419 4905.7 22
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