ACCESSION: MSBNK-Eawag-EA024203
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-00di-0019760000-3dc5bf91bdb47815fee9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0653 C4H8N+ 1 70.0651 1.77
88.0755 C4H10NO+ 1 88.0757 -1.71
291.097 C14H15N2O5+ 1 291.0975 -1.81
299.9154 C9H3INO3+ 1 299.9152 0.71
315.9479 C10H7INO3+ 2 315.9465 4.34
317.9263 C9H5INO4+ 1 317.9258 1.72
330.9577 C10H8IN2O3+ 1 330.9574 0.77
357.9212 C11H5INO5+ 1 357.9207 1.46
372.9682 C12H10IN2O4+ 1 372.968 0.64
386.9835 C13H12IN2O4+ 1 386.9836 -0.31
399.9552 C13H9IN2O5+ 1 399.9551 0.3
400.9961 C11H16INO7+ 2 400.9966 -1.35
404.9948 C13H14IN2O5+ 1 404.9942 1.39
413.9712 C14H11IN2O5+ 1 413.9707 1.04
419.0117 C14H16IN2O5+ 2 419.0098 4.38
425.8123 C9H2I2NO3+ 1 425.8119 0.9
430.9729 C13H21I2+ 2 430.9727 0.43
444.9891 C15H14IN2O6+ 2 444.9891 -0.07
485.8302 C8H8I2O8+ 2 485.8303 -0.28
527.8677 C13H10I2N2O5+ 2 527.8674 0.55
558.8861 C14H13I2N2O6+ 3 558.8858 0.66
572.9009 C14H24I3+ 2 572.9007 0.38
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
70.0653 2960.5 42
88.0755 4166.6 59
291.097 5517.4 79
299.9154 19236.8 277
315.9479 2208.1 31
317.9263 16482.8 237
330.9577 5152.4 74
357.9212 10446.8 150
372.9682 69374.9 999
386.9835 36591.3 526
399.9552 4824.6 69
400.9961 3503.2 50
404.9948 11099.3 159
413.9712 37897.5 545
419.0117 10674.9 153
425.8123 7297.3 105
430.9729 3326.4 47
444.9891 31017.6 446
485.8302 9479.4 136
527.8677 34092.7 490
558.8861 47738 687
572.9009 29803.2 429
//
