ACCESSION: MSBNK-Eawag-EA024201
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-00di-0000141900-d1cdbb1581082c3c638a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
386.9844 C13H12IN2O4+ 2 386.9836 1.99
392.1449 C18H22N3O7+ 1 392.1452 -0.78
399.9552 C13H9IN2O5+ 1 399.9551 0.2
413.9709 C14H11IN2O5+ 1 413.9707 0.34
430.9728 C13H21I2+ 2 430.9727 0.2
444.9891 C15H14IN2O6+ 2 444.9891 -0.14
456.8539 C10H7I2N2O3+ 1 456.8541 -0.27
460.036 C16H19IN3O5+ 2 460.0364 -0.79
478.0471 C16H21IN3O6+ 2 478.047 0.23
485.8352 C11H6I2NO5+ 2 485.833 4.54
527.867 C13H10I2N2O5+ 2 527.8674 -0.6
540.8748 C11H13I2NO8+ 2 540.8725 4.23
558.8855 C14H13I2N2O6+ 2 558.8858 -0.44
572.9012 C15H15I2N2O6+ 2 572.9014 -0.45
632.9204 C17H19I2N2O8+ 1 632.9225 -3.3
645.9538 C18H22I2N3O7+ 1 645.9542 -0.62
663.9647 C18H24I2N3O8+ 1 663.9647 -0.09
686.7981 C14H14I3N2O6+ 2 686.7981 0.08
700.8135 C15H16I3N2O6+ 2 700.8137 -0.29
704.8076 C14H16I3N2O7+ 1 704.8086 -1.39
718.8248 C15H18I3N2O7+ 2 718.8243 0.78
755.8582 C18H21I3N3O6+ 1 755.8559 3.07
773.8665 C18H23I3N3O7+ 1 773.8665 0.09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
386.9844 17550.7 10
392.1449 6466.1 3
399.9552 14432.4 8
413.9709 37892 21
430.9728 45650.9 26
444.9891 91433.9 52
456.8539 8942.7 5
460.036 17285.3 9
478.0471 37887.3 21
485.8352 6858.4 3
527.867 14161.9 8
540.8748 7726.1 4
558.8855 485990.2 279
572.9012 665087.2 381
632.9204 10468.2 6
645.9538 51159.6 29
663.9647 24464.4 14
686.7981 186686.6 107
700.8135 247961.3 142
704.8076 7710.5 4
718.8248 92650.6 53
755.8582 25096.7 14
773.8665 1740115.3 999
//
