ACCESSION: MSBNK-Eawag-EA023105
RECORD_TITLE: Iohexol; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0kmi-0496000000-bff588cc0e98918355e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0364 C7H5NO+ 1 119.0366 -1.39
132.0442 C8H6NO+ 1 132.0444 -1.36
142.0293 C9H4NO+ 1 142.0287 4.15
145.0392 C8H5N2O+ 1 145.0396 -2.89
147.031 C8H5NO2+ 1 147.0315 -3.26
158.0235 C9H4NO2+ 1 158.0237 -1.11
175.0272 C9H5NO3+ 1 175.0264 4.55
176.0345 C9H6NO3+ 1 176.0342 1.88
257.9409 C8H5INO+ 1 257.941 -0.61
270.9355 C8H4IN2O+ 1 270.9363 -2.76
273.9354 C8H5INO2+ 1 273.936 -2.16
275.9523 C8H7INO2+ 1 275.9516 2.38
285.9355 C9H5INO2+ 1 285.936 -1.69
297.9359 C10H5INO2+ 1 297.936 -0.04
301.9308 C9H5INO3+ 1 301.9309 -0.12
319.9395 C6H9IO7+ 1 319.9388 2.21
325.9489 C3H9IN3O7+ 2 325.948 2.93
374.9843 C12H12IN2O4+ 1 374.9836 1.7
398.8484 C8H5I2N2O+ 1 398.8486 -0.49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
119.0364 2633.5 104
132.0442 2880 114
142.0293 2988.5 118
145.0392 2557.3 101
147.031 4640.3 184
158.0235 4341.2 172
175.0272 4999.4 199
176.0345 2784.9 110
257.9409 17151.5 682
270.9355 4172.5 166
273.9354 24122.3 960
275.9523 3495.5 139
285.9355 3003.5 119
297.9359 2849.9 113
301.9308 25092.8 999
319.9395 2841.6 113
325.9489 2803.6 111
374.9843 5501.6 219
398.8484 3061.3 121
//
