ACCESSION: MSBNK-Eawag-EA024209
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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$SPLASH: splash10-05fr-0019760000-c5512d68987f36b4b08e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.35
291.0968 C14H15N2O5+ 1 291.0975 -2.47
299.9149 C9H3INO3+ 1 299.9152 -1.06
312.948 C10H6IN2O2+ 1 312.9469 3.67
317.9257 C9H5INO4+ 1 317.9258 -0.29
326.901 C10H2INO4+ 2 326.9023 -4.06
330.9561 C10H8IN2O3+ 2 330.9574 -3.86
357.9196 C11H5INO5+ 2 357.9207 -3.12
372.9676 C12H10IN2O4+ 1 372.968 -1.1
386.9833 C13H12IN2O4+ 1 386.9836 -0.78
399.9559 C13H9IN2O5+ 2 399.9551 2.17
400.9978 C11H16INO7+ 2 400.9966 2.91
404.994 C13H14IN2O5+ 1 404.9942 -0.41
413.8113 C8H2I2NO3+ 1 413.8119 -1.29
413.9703 C14H11IN2O5+ 1 413.9707 -1.14
419.0096 C14H16IN2O5+ 1 419.0098 -0.49
425.8119 C9H2I2NO3+ 1 425.8119 0.1
444.9887 C14H23I2+ 2 444.9884 0.71
456.8539 C10H7I2N2O3+ 1 456.8541 -0.47
485.8329 C11H6I2NO5+ 1 485.833 -0.19
527.8672 C13H10I2N2O5+ 2 527.8674 -0.38
558.885 C13H22I3+ 2 558.885 -0.07
572.9006 C14H24I3+ 2 572.9007 -0.11
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
70.0652 1651.4 43
291.0968 3351.9 88
299.9149 10356.6 273
312.948 1885.4 49
317.9257 12465.7 328
326.901 4456.1 117
330.9561 2230.7 58
357.9196 6872.9 181
372.9676 37856.2 999
386.9833 25216.8 665
399.9559 2708.2 71
400.9978 3378.1 89
404.994 5851.4 154
413.8113 3776 99
413.9703 20045.4 528
419.0096 4662.3 123
425.8119 4070 107
444.9887 20152.2 531
456.8539 6143.4 162
485.8329 5867.1 154
527.8672 21727 573
558.885 23463.3 619
572.9006 18199.6 480
//
