ACCESSION: MSBNK-Eawag-EA024005
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-000i-0292100000-375b1826ba908dc52d29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0443 C6H6NO+ 1 108.0444 -1.21
119.0367 C7H5NO+ 1 119.0366 1.22
132.0447 C8H6NO+ 1 132.0444 2.04
146.0231 C8H4NO2+ 1 146.0237 -3.53
148.039 C8H6NO2+ 1 148.0393 -1.99
149.047 C8H7NO2+ 1 149.0471 -1.07
160.0388 C9H6NO2+ 1 160.0393 -3.4
161.0471 C9H7NO2+ 1 161.0471 -0.43
162.0553 C9H8NO2+ 1 162.055 1.82
164.0337 C8H6NO3+ 1 164.0342 -3.04
166.0497 C8H8NO3+ 1 166.0499 -0.84
175.0256 C9H5NO3+ 1 175.0264 -4.42
176.0341 C9H6NO3+ 1 176.0342 -0.85
177.0418 C9H7NO3+ 1 177.042 -1.27
193.0369 C9H7NO4+ 1 193.037 -0.2
194.0446 C9H8NO4+ 1 194.0448 -0.85
195.0525 C9H9NO4+ 1 195.0526 -0.46
204.0291 C10H6NO4+ 1 204.0291 -0.12
217.0605 C11H9N2O3+ 1 217.0608 -1.05
245.9412 C7H5INO+ 1 245.941 0.58
247.0702 C12H11N2O4+ 1 247.0713 -4.71
257.9412 C8H5INO+ 1 257.941 0.51
273.9357 C8H5INO2+ 1 273.936 -0.81
277.081 C13H13N2O5+ 1 277.0819 -3.13
287.9514 C9H7INO2+ 1 287.9516 -0.7
290.9619 C8H8IN2O2+ 1 290.9625 -2.24
291.946 C8H7INO3+ 1 291.9465 -1.64
293.9037 C10HINO2+ 1 293.9047 -3.17
301.9307 C9H5INO3+ 1 301.9309 -0.55
303.947 C9H7INO3+ 1 303.9465 1.42
305.9629 C9H9INO3+ 1 305.9622 2.3
330.9571 C10H8IN2O3+ 1 330.9574 -1.05
331.941 C10H7INO4+ 1 331.9414 -1.3
349.9517 C10H9INO5+ 1 349.952 -0.82
404.9939 C13H14IN2O5+ 1 404.9942 -0.83
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
108.0443 3736.5 11
119.0367 5006.3 15
132.0447 6338 19
146.0231 2224.3 6
148.039 6216.5 18
149.047 5099.9 15
160.0388 3373 10
161.0471 12491.1 38
162.0553 5500.5 16
164.0337 5316.2 16
166.0497 4080.1 12
175.0256 5513.2 16
176.0341 4859.4 14
177.0418 16457.3 50
193.0369 7232.9 22
194.0446 5679.8 17
195.0525 8668.1 26
204.0291 6303.4 19
217.0605 4695.5 14
245.9412 8418.3 25
247.0702 4765.3 14
257.9412 17141.3 52
273.9357 31067.8 94
277.081 13051.9 39
287.9514 327901.7 999
290.9619 2757.5 8
291.946 11016.9 33
293.9037 6994.7 21
301.9307 14224 43
303.947 6695.2 20
305.9629 8055.9 24
330.9571 3574.3 10
331.941 57057.3 173
349.9517 13443.1 40
404.9939 55476.7 169
//
