ACCESSION: MSBNK-Eawag-EA024010
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 45%; 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 240
CH$NAME: Iomeprol
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22I3N3O8
CH$EXACT_MASS: 776.8541
CH$SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
CH$LINK: CAS
78649-41-9
CH$LINK: KEGG
D01719
CH$LINK: PUBCHEM
CID:3731
CH$LINK: INCHIKEY
NJKDOADNQSYQEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3600
CH$LINK: COMPTOX
DTXSID1049061
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.9578
MS$FOCUSED_ION: PRECURSOR_M/Z 777.8614
MS$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$SPLASH: splash10-0udi-0035900000-8e28e0e3a2feef5a7170
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
175.0264 C9H5NO3+ 1 175.0264 0.15
176.0339 C9H6NO3+ 1 176.0342 -1.87
204.0304 C11H2N5+ 1 204.0305 -0.5
220.0478 C10H8N2O4+ 1 220.0479 -0.4
222.0397 C10H8NO5+ 1 222.0397 0.23
249.0863 C12H13N2O4+ 1 249.087 -2.66
273.9355 C8H5INO2+ 1 273.936 -1.84
275.9486 C5H9IO5+ 2 275.9489 -1.06
277.0823 C13H13N2O5+ 1 277.0819 1.41
287.9513 C9H7INO2+ 1 287.9516 -1.02
290.9629 C8H8IN2O2+ 1 290.9625 1.3
291.9461 C8H7INO3+ 1 291.9465 -1.53
293.9057 C10HINO2+ 1 293.9047 3.67
293.9211 C2H5IN3O6+ 1 293.9218 -2.24
301.9311 C9H5INO3+ 1 301.9309 0.9
302.9617 C9H8IN2O2+ 1 302.9625 -2.75
305.962 C9H9INO3+ 1 305.9622 -0.61
310.0777 C12H23IO+ 2 310.0788 -3.5
313.9303 C10H5INO3+ 1 313.9309 -1.9
319.9414 C9H7INO4+ 1 319.9414 0.06
330.9574 C10H8IN2O3+ 1 330.9574 -0.08
331.9412 C10H7INO4+ 1 331.9414 -0.64
346.9886 C11H12IN2O3+ 1 346.9887 -0.25
349.9518 C10H9INO5+ 1 349.952 -0.51
374.9839 C12H12IN2O4+ 1 374.9836 0.82
386.9837 C13H12IN2O4+ 1 386.9836 0.05
404.9939 C13H14IN2O5+ 1 404.9942 -0.63
423.0041 C13H16IN2O6+ 1 423.0048 -1.54
446.844 C6H9I2O7+ 3 446.8432 1.62
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
175.0264 3542.4 12
176.0339 1679 5
204.0304 1778.9 6
220.0478 3909.6 13
222.0397 2474.1 8
249.0863 4267.4 15
273.9355 8828 31
275.9486 1859 6
277.0823 6568.1 23
287.9513 59857.8 213
290.9629 4565.2 16
291.9461 4842.9 17
293.9057 2123.2 7
293.9211 7584.6 27
301.9311 10074.3 35
302.9617 3296.8 11
305.962 14394 51
310.0777 1866.1 6
313.9303 2925.5 10
319.9414 3378.4 12
330.9574 4038.6 14
331.9412 84224.8 300
346.9886 8586.1 30
349.9518 15789.7 56
374.9839 13539.3 48
386.9837 10454.5 37
404.9939 279680.9 999
423.0041 10351.8 36
446.844 5473.4 19
//
