ACCESSION: MSBNK-Eawag-EA024204
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-014j-0059200000-047e7c4128fbfd6816ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0654 C4H8N+ 1 70.0651 4.2
172.0036 C9H2NO3+ 1 172.0029 4.25
255.9253 C8H3INO+ 1 255.9254 -0.31
259.0713 C13H11N2O4+ 1 259.0713 -0.32
277.0823 C13H13N2O5+ 1 277.0819 1.34
283.9196 C9H3INO2+ 1 283.9203 -2.37
291.0981 C14H15N2O5+ 1 291.0975 2.07
298.9291 C6H6INO5+ 1 298.9285 1.77
299.9153 C9H3INO3+ 1 299.9152 0.38
312.9468 C10H6IN2O2+ 1 312.9469 -0.23
313.9309 C10H5INO3+ 1 313.9309 0.23
315.9475 C10H7INO3+ 1 315.9465 3.08
317.9257 C9H5INO4+ 1 317.9258 -0.2
325.9428 C12H7IO3+ 2 325.9434 -2
326.9021 C10H2INO4+ 1 326.9023 -0.57
331.9405 C10H7INO4+ 1 331.9414 -2.72
344.9119 C10H4INO5+ 2 344.9129 -2.85
357.9211 C11H5INO5+ 1 357.9207 1.07
372.9681 C12H10IN2O4+ 1 372.968 0.32
386.9846 C13H12IN2O4+ 2 386.9836 2.5
400.9952 C11H16INO7+ 2 400.9966 -3.49
404.9954 C13H14IN2O5+ 2 404.9942 2.92
413.8119 C8H2I2NO3+ 1 413.8119 -0.01
423.7967 C9I2NO3+ 1 423.7962 1.26
441.8093 C12I2N2O+ 1 441.8095 -0.45
485.8352 C11H6I2NO5+ 2 485.833 4.52
527.8657 C10H12I2NO8+ 2 527.8647 1.9
558.8836 C13H22I3+ 3 558.885 -2.63
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
70.0654 3465.7 27
172.0036 3919.9 31
255.9253 3207.5 25
259.0713 6485 52
277.0823 5293.9 42
283.9196 2907.4 23
291.0981 3896.5 31
298.9291 7648.2 61
299.9153 100993 813
312.9468 12960.9 104
313.9309 15436.3 124
315.9475 3738.1 30
317.9257 123974.4 999
325.9428 4154 33
326.9021 21774 175
331.9405 4769.2 38
344.9119 5870.1 47
357.9211 13451.8 108
372.9681 12406.8 99
386.9846 10410 83
400.9952 5498.2 44
404.9954 4163.8 33
413.8119 4686.6 37
423.7967 21860 176
441.8093 17166.4 138
485.8352 2405.2 19
527.8657 3878 31
558.8836 6189.9 49
//
