ACCESSION: MSBNK-Eawag-EA024012
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-000i-0690000000-2750b90b0b7508df5468
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0443 C3H6NO+ 1 72.0444 -1.53
79.0417 C5H5N+ 1 79.0417 0.63
90.0334 C6H4N+ 1 90.0338 -4.5
91.0416 C6H5N+ 1 91.0417 -0.67
92.0492 C6H6N+ 1 92.0495 -2.99
103.0418 C7H5N+ 1 103.0417 1.26
104.0495 C7H6N+ 1 104.0495 0.14
106.029 C6H4NO+ 1 106.0287 2.26
108.0443 C6H6NO+ 1 108.0444 -1.11
118.0286 C7H4NO+ 1 118.0287 -0.85
119.0366 C7H5NO+ 1 119.0366 0.04
120.0442 C7H6NO+ 1 120.0444 -1.25
131.0364 C8H5NO+ 1 131.0366 -1.41
132.0442 C8H6NO+ 1 132.0444 -1.29
136.0387 C7H6NO2+ 1 136.0393 -4.08
146.0233 C8H4NO2+ 1 146.0237 -2.09
147.0316 C8H5NO2+ 1 147.0315 0.61
148.0394 C8H6NO2+ 1 148.0393 0.44
149.0473 C8H7NO2+ 1 149.0471 1.14
160.0391 C9H6NO2+ 1 160.0393 -1.22
161.047 C9H7NO2+ 1 161.0471 -0.62
162.0551 C9H8NO2+ 1 162.055 0.96
164.0342 C8H6NO3+ 1 164.0342 -0.36
176.0345 C9H6NO3+ 1 176.0342 1.71
177.042 C9H7NO3+ 1 177.042 -0.25
178.0498 C9H8NO3+ 1 178.0499 -0.33
188.92 C5H2I+ 1 188.9196 2.04
193.0368 C9H7NO4+ 1 193.037 -0.57
195.0522 C9H9NO4+ 1 195.0526 -2.25
217.0605 C11H9N2O3+ 1 217.0608 -1.33
217.9461 C6H5IN+ 1 217.9461 0.12
231.9253 C6H3INO+ 1 231.9254 -0.29
245.9412 C7H5INO+ 1 245.941 0.86
257.9409 C8H5INO+ 1 257.941 -0.65
273.9356 C8H5INO2+ 1 273.936 -1.18
287.9514 C9H7INO2+ 1 287.9516 -0.67
293.9125 C6H3IN2O4+ 1 293.9132 -2.27
303.9471 C9H7INO3+ 1 303.9465 1.95
305.9616 C9H9INO3+ 1 305.9622 -1.99
331.9413 C10H7INO4+ 1 331.9414 -0.49
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
72.0443 2362.3 17
79.0417 3291.6 24
90.0334 2892.6 21
91.0416 4470.4 32
92.0492 3952.8 28
103.0418 3202.6 23
104.0495 4269 31
106.029 2459.7 18
108.0443 4174.3 30
118.0286 4609.6 33
119.0366 9316.6 68
120.0442 3097.1 22
131.0364 3737.1 27
132.0442 9427.4 69
136.0387 2032.1 14
146.0233 9793.6 71
147.0316 3119.5 22
148.0394 4238.1 31
149.0473 1940.9 14
160.0391 3488.2 25
161.047 15905.4 116
162.0551 7154.6 52
164.0342 3641 26
176.0345 3793 27
177.042 15195 111
178.0498 3013 22
188.92 2779.8 20
193.0368 9131.7 66
195.0522 4387.3 32
217.0605 2143 15
217.9461 4946.4 36
231.9253 3630.7 26
245.9412 5687.7 41
257.9409 22969.6 168
273.9356 10514.3 77
287.9514 136208 999
293.9125 5586.7 40
303.9471 2171 15
305.9616 1791.9 13
331.9413 4205.2 30
//
