ACCESSION: MSBNK-Eawag-EA024205
RECORD_TITLE: Iopromide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$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$SPLASH: splash10-014j-0397000000-8b00b54a00693ed16a30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0135 C7H2NO+ 1 116.0131 3.36
117.0207 C7H3NO+ 1 117.0209 -2.18
141.9922 C8NO2+ 1 141.9924 -0.88
144.0079 C8H2NO2+ 1 144.008 -0.45
145.0154 C8H3NO2+ 1 145.0158 -2.62
157.0155 C9H3NO2+ 1 157.0158 -2.1
172.003 C9H2NO3+ 1 172.0029 0.24
172.0267 C9H4N2O2+ 1 172.0267 0.07
173.0109 C9H3NO3+ 1 173.0107 1.13
227.9313 C7H3IN+ 1 227.9305 3.54
255.9253 C8H3INO+ 1 255.9254 -0.5
271.9205 C8H3INO2+ 1 271.9203 0.91
282.9134 C9H2INO2+ 1 282.9125 3.26
283.9204 C9H3INO2+ 1 283.9203 0.27
287.9507 C9H7INO2+ 1 287.9516 -3.17
298.9292 C6H6INO5+ 1 298.9285 2.4
299.9154 C9H3INO3+ 1 299.9152 0.71
312.9474 C10H6IN2O2+ 1 312.9469 1.82
313.9305 C10H5INO3+ 1 313.9309 -1.3
317.9258 C9H5INO4+ 1 317.9258 0.06
381.8223 C8H2I2NO+ 1 381.822 0.59
441.8099 C12I2N2O+ 1 441.8095 1.04
572.9008 C14H24I3+ 2 572.9007 0.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
116.0135 3035 30
117.0207 3688 36
141.9922 11814 118
144.0079 4007.4 40
145.0154 4212 42
157.0155 2298.3 23
172.003 9824.7 98
172.0267 5970.6 59
173.0109 9058.8 90
227.9313 7539.6 75
255.9253 18945.1 189
271.9205 17255.8 172
282.9134 2343.4 23
283.9204 8276 82
287.9507 5645.1 56
298.9292 11773.8 117
299.9154 77811.3 779
312.9474 5749.3 57
313.9305 17270.1 172
317.9258 99748.5 999
381.8223 8217.1 82
441.8099 3695.2 37
572.9008 2455.1 24
//
