ACCESSION: MSBNK-Eawag-EA024214
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-00di-0000041900-31808f9ea15ef7e148c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
325.9517 C8H9INO5+ 1 325.952 -0.79
386.9838 C13H12IN2O4+ 1 386.9836 0.33
392.1437 C18H22N3O7+ 1 392.1452 -3.87
399.9557 C13H9IN2O5+ 1 399.9551 1.67
413.9696 C14H11IN2O5+ 2 413.9707 -2.71
430.9725 C13H21I2+ 2 430.9727 -0.45
444.9885 C14H23I2+ 2 444.9884 0.29
456.8521 C10H7I2N2O3+ 2 456.8541 -4.21
460.0356 C16H19IN3O5+ 3 460.0364 -1.82
478.0458 C16H21IN3O6+ 1 478.047 -2.34
527.8647 C10H12I2NO8+ 2 527.8647 0.04
540.8711 C11H13I2NO8+ 2 540.8725 -2.56
558.8848 C13H22I3+ 2 558.885 -0.32
572.9005 C14H24I3+ 2 572.9007 -0.35
632.9238 C17H19I2N2O8+ 1 632.9225 2.04
645.9541 C18H22I2N3O7+ 1 645.9542 -0.13
663.9639 C18H24I2N3O8+ 1 663.9647 -1.31
686.7974 C14H14I3N2O6+ 2 686.7981 -0.91
700.8125 C15H16I3N2O6+ 1 700.8137 -1.65
704.8111 C14H16I3N2O7+ 2 704.8086 3.5
718.8232 C15H18I3N2O7+ 1 718.8243 -1.5
755.8551 C18H21I3N3O6+ 1 755.8559 -1.04
773.8657 C18H23I3N3O7+ 1 773.8665 -1.05
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
325.9517 2613.5 5
386.9838 4140.8 9
392.1437 2113.5 4
399.9557 4451.5 9
413.9696 6752.3 14
430.9725 8238.9 18
444.9885 19593.4 43
456.8521 2457.9 5
460.0356 4199.2 9
478.0458 9430.7 20
527.8647 3537.2 7
540.8711 2935.5 6
558.8848 122383 270
572.9005 173089.2 383
632.9238 2301.9 5
645.9541 11702.9 25
663.9639 8037.9 17
686.7974 53107.3 117
700.8125 67856.4 150
704.8111 2160.9 4
718.8232 21126 46
755.8551 4175.5 9
773.8657 451411.5 999
//
