ACCESSION: MSBNK-Eawag-EA024212
RECORD_TITLE: Iopromide; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$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$SPLASH: splash10-014m-1892000000-99c1943fa38d86cc5f25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0181 C6H2N+ 1 88.0182 -1.31
89.0259 C6H3N+ 1 89.026 -1.13
100.0179 C7H2N+ 1 100.0182 -3.15
101.0259 C7H3N+ 1 101.026 -1.49
116.0129 C7H2NO+ 1 116.0131 -1.81
117.0207 C7H3NO+ 1 117.0209 -2.01
128.0133 C8H2NO+ 1 128.0131 1.48
141.9923 C8NO2+ 1 141.9924 -0.74
145.0156 C8H3NO2+ 1 145.0158 -1.86
152.9196 C2H2I+ 1 152.9196 0.23
172.0028 C9H2NO3+ 1 172.0029 -0.52
172.0268 C9H4N2O2+ 1 172.0267 0.53
173.0104 C9H3NO3+ 1 173.0107 -1.76
177.9147 C3HIN+ 1 177.9148 -0.86
203.9308 C5H3IN+ 1 203.9305 1.75
227.9304 C7H3IN+ 1 227.9305 -0.41
243.925 C7H3INO+ 1 243.9254 -1.43
247.9193 C6H3INO2+ 1 247.9203 -3.92
255.9252 C8H3INO+ 1 255.9254 -0.89
271.9204 C8H3INO2+ 1 271.9203 0.25
282.9118 C9H2INO2+ 1 282.9125 -2.5
293.8988 C2H3IN2O7+ 1 293.8979 2.96
299.915 C9H3INO3+ 1 299.9152 -0.59
317.9257 C9H5INO4+ 1 317.9258 -0.26
572.899 C14H24I3+ 3 572.9007 -2.85
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
88.0181 2718.3 213
89.0259 5584.1 437
100.0179 1646.7 129
101.0259 5062.7 397
116.0129 3245.9 254
117.0207 8889 697
128.0133 3477.1 272
141.9923 5918.7 464
145.0156 2365.1 185
152.9196 2157.8 169
172.0028 2965.6 232
172.0268 1846.7 144
173.0104 3756.1 294
177.9147 3699.2 290
203.9308 2669.8 209
227.9304 4479.3 351
243.925 5545.1 434
247.9193 2727.2 213
255.9252 5793.1 454
271.9204 9480.1 743
282.9118 2462.1 193
293.8988 5106.3 400
299.915 10925.5 856
317.9257 12736.3 999
572.899 2004.9 157
//
