ACCESSION: MSBNK-Eawag-EA024207
RECORD_TITLE: Iopromide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$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$SPLASH: splash10-0ftr-5930000000-4a161f4b926d1da7163f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0178 C4H3O+ 1 67.0178 -0.61
77.0023 C5HO+ 1 77.0022 1.54
88.0184 C6H2N+ 1 88.0182 2.1
89.026 C6H3N+ 1 89.026 -0.01
100.0181 C7H2N+ 1 100.0182 -0.65
101.0262 C7H3N+ 1 101.026 2.17
113.9973 C7NO+ 1 113.9974 -0.88
116.0135 C7H2NO+ 1 116.0131 3.1
117.021 C7H3NO+ 1 117.0209 0.38
128.0131 C8H2NO+ 1 128.0131 -0.24
141.993 C8NO2+ 1 141.9924 4.54
152.9197 C2H2I+ 1 152.9196 0.82
177.9152 C3HIN+ 1 177.9148 2.17
203.9305 C5H3IN+ 1 203.9305 -0.12
227.9307 C7H3IN+ 1 227.9305 1.08
243.9251 C7H3INO+ 1 243.9254 -1.26
255.9242 C8H3INO+ 1 255.9254 -4.76
271.9208 C8H3INO2+ 1 271.9203 1.79
299.916 C9H3INO3+ 1 299.9152 2.44
317.9251 C9H5INO4+ 1 317.9258 -2.08
325.9526 C8H9INO5+ 1 325.952 1.73
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
67.0178 2670.1 95
77.0023 9482.7 340
88.0184 5046.5 181
89.026 27838.5 999
100.0181 6289 225
101.0262 11207.7 402
113.9973 7383.4 264
116.0135 7017.4 251
117.021 14755.1 529
128.0131 8053 288
141.993 4903.8 175
152.9197 11132.1 399
177.9152 9294.2 333
203.9305 3467.3 124
227.9307 6866.2 246
243.9251 6976.4 250
255.9242 3912.6 140
271.9208 8296.7 297
299.916 2519.4 90
317.9251 3122.7 112
325.9526 2653 95
//
