ACCESSION: MSBNK-Eawag-EA023104
RECORD_TITLE: Iohexol; 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 231
CH$NAME: Iohexol
CH$NAME: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26I3N3O9
CH$EXACT_MASS: 820.8803
CH$SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
CH$LINK: CAS
66108-95-0
CH$LINK: KEGG
D01817
CH$LINK: PUBCHEM
CID:3730
CH$LINK: INCHIKEY
NTHXOOBQLCIOLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3599
CH$LINK: COMPTOX
DTXSID6023157
AC$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$FOCUSED_ION: PRECURSOR_M/Z 821.8876
MS$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$SPLASH: splash10-0fk9-0009120000-a8c863a64d387cfd461a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
175.0258 C9H5NO3+ 1 175.0264 -3.45
193.0376 C9H7NO4+ 1 193.037 3.53
257.9421 C8H5INO+ 1 257.941 3.96
275.9507 C8H7INO2+ 1 275.9516 -3.2
285.9363 C9H5INO2+ 1 285.936 1.11
301.9306 C9H5INO3+ 1 301.9309 -0.89
321.1088 C15H17N2O6+ 2 321.1081 2.08
357.9563 C12H9INO4+ 1 357.9571 -2.13
362.9827 C11H12IN2O4+ 2 362.9836 -2.68
374.9834 C12H12IN2O4+ 1 374.9836 -0.56
411.8345 C9H4I2NO2+ 1 411.8326 4.51
413.8148 C11I2N2+ 1 413.8145 0.74
449.022 C15H18IN2O6+ 2 449.0204 3.56
451.8281 C11H4I2NO3+ 2 451.8275 1.27
500.8799 C12H11I2N2O4+ 2 500.8803 -0.72
528.8759 C13H11I2N2O5+ 2 528.8752 1.28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
175.0258 4211.2 75
193.0376 3420.6 61
257.9421 2587.6 46
275.9507 4719 85
285.9363 3784.6 68
301.9306 31709.9 571
321.1088 7706.2 138
357.9563 13976.8 251
362.9827 3740.7 67
374.9834 55438.2 999
411.8345 3417 61
413.8148 4137.5 74
449.022 4391.3 79
451.8281 9198.3 165
500.8799 20489.9 369
528.8759 5224.5 94
//
