ACCESSION: MSBNK-Eawag-EA024004
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 45%; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$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$SPLASH: splash10-0udi-0035900000-49c23bf3a3d5d162933d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0601 C3H8NO+ 1 74.06 1.48
175.0271 C9H5NO3+ 1 175.0264 3.92
220.0477 C10H8N2O4+ 1 220.0479 -0.54
221.0925 C11H13N2O3+ 1 221.0921 2
222.0394 C10H8NO5+ 1 222.0397 -1.17
249.0863 C12H13N2O4+ 1 249.087 -2.78
273.9355 C8H5INO2+ 1 273.936 -1.51
277.0805 C13H13N2O5+ 2 277.0819 -4.94
287.9513 C9H7INO2+ 1 287.9516 -0.91
290.9633 C8H8IN2O2+ 1 290.9625 2.88
291.9458 C8H7INO3+ 1 291.9465 -2.53
293.8899 C6HINO5+ 1 293.8894 1.75
301.931 C9H5INO3+ 1 301.9309 0.44
302.964 C9H8IN2O2+ 1 302.9625 4.94
305.9626 C9H9INO3+ 1 305.9622 1.32
331.941 C10H7INO4+ 1 331.9414 -1.42
346.9899 C11H12IN2O3+ 2 346.9887 3.41
349.9517 C10H9INO5+ 1 349.952 -0.88
374.9839 C12H12IN2O4+ 1 374.9836 0.77
386.9825 C13H12IN2O4+ 2 386.9836 -3
404.9939 C13H14IN2O5+ 1 404.9942 -0.61
423.0039 C13H16IN2O6+ 1 423.0048 -2.06
446.8458 C9H7I2NO4+ 1 446.8459 -0.32
558.888 C14H13I2N2O6+ 2 558.8858 4.05
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
74.0601 2555.4 6
175.0271 3436 8
220.0477 3809.7 9
221.0925 3866.9 10
222.0394 3859.9 10
249.0863 10246.9 26
273.9355 7474.2 19
277.0805 12267.7 32
287.9513 86246.7 225
290.9633 4774.7 12
291.9458 11485.2 30
293.8899 7608.4 19
301.931 13399.6 35
302.964 4232.2 11
305.9626 13145.6 34
331.941 125430.1 327
346.9899 16672.4 43
349.9517 25766.4 67
374.9839 20302.2 53
386.9825 10820.5 28
404.9939 382228.3 999
423.0039 17906.1 46
446.8458 6170.4 16
558.888 4937.4 12
//
