ACCESSION: MSBNK-Eawag-EA024206
RECORD_TITLE: Iopromide; 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 242
CH$NAME: Iopromide
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24I3N3O8
CH$EXACT_MASS: 790.8698
CH$SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
CH$LINK: CAS
73334-07-3
CH$LINK: KEGG
D01893
CH$LINK: PUBCHEM
CID:3736
CH$LINK: INCHIKEY
DGAIEPBNLOQYER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3605
CH$LINK: COMPTOX
DTXSID0023163
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.9579
MS$FOCUSED_ION: PRECURSOR_M/Z 791.877
MS$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$SPLASH: splash10-01bd-2972000000-0565b4327c485775e9e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0176 C4H3O+ 1 67.0178 -3.15
77.0019 C5HO+ 1 77.0022 -3.39
88.0182 C6H2N+ 1 88.0182 0.16
89.026 C6H3N+ 1 89.026 0.33
101.0261 C7H3N+ 1 101.026 1.08
113.9973 C7NO+ 1 113.9974 -0.97
116.0131 C7H2NO+ 1 116.0131 0.26
117.0208 C7H3NO+ 1 117.0209 -0.56
128.0125 C8H2NO+ 1 128.0131 -4.92
141.9921 C8NO2+ 1 141.9924 -1.51
144.0084 C8H2NO2+ 1 144.008 2.68
145.0156 C8H3NO2+ 1 145.0158 -1.65
152.9192 C2H2I+ 1 152.9196 -2.78
157.0153 C9H3NO2+ 1 157.0158 -3.25
172.0023 C9H2NO3+ 1 172.0029 -3.37
172.0263 C9H4N2O2+ 1 172.0267 -2.78
173.0109 C9H3NO3+ 1 173.0107 1.13
177.9152 C3HIN+ 1 177.9148 2.34
188.0339 C10H6NO3+ 1 188.0342 -1.49
227.9313 C7H3IN+ 1 227.9305 3.45
243.9258 C7H3INO+ 1 243.9254 1.89
247.9213 C6H3INO2+ 1 247.9203 3.94
255.925 C8H3INO+ 1 255.9254 -1.4
271.9199 C8H3INO2+ 1 271.9203 -1.3
293.8981 C2H3IN2O7+ 1 293.8979 0.68
299.9151 C9H3INO3+ 1 299.9152 -0.52
317.9261 C9H5INO4+ 1 317.9258 1.09
381.823 C8H2I2NO+ 1 381.822 2.42
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
67.0176 3337.6 122
77.0019 4726.8 173
88.0182 5923.1 217
89.026 16162 592
101.0261 7206.2 264
113.9973 5230 191
116.0131 6590 241
117.0208 18433.9 675
128.0125 5505.5 201
141.9921 11971.9 438
144.0084 6106.2 223
145.0156 5750.9 210
152.9192 6411.2 234
157.0153 3687.1 135
172.0023 6658.1 243
172.0263 3596.2 131
173.0109 11224.2 411
177.9152 7800.1 285
188.0339 2990.5 109
227.9313 10349.9 379
243.9258 10981.4 402
247.9213 4708.9 172
255.925 12517.4 458
271.9199 17099.9 626
293.8981 6986.2 256
299.9151 23977.5 878
317.9261 27262.4 999
381.823 4308.5 157
//
