ACCESSION: MSBNK-Eawag-EA289802
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 15%; 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 2898

CH$NAME: Iobitridol
CH$NAME: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((5-hydroxy-2-(hydroxymethyl)-1-oxopropyl)amino)-2,4,6-triiodo-N,N'-dimethyl-
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₈I₃N₃O₉
CH$EXACT_MASS: 834.8960
CH$SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
CH$LINK: CAS 136949-58-1
CH$LINK: KEGG D01181
CH$LINK: PUBCHEM CID:65985
CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59379
CH$LINK: COMPTOX DTXSID90869865

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 149.0023
MS$FOCUSED_ION: PRECURSOR_M/Z 835.9032
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$SPLASH: splash10-000i-0010004190-b1bf60e03ae2a0954784
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  196.1652 C7H22N3O3+ 1 196.1656 -2.13
  293.8858 C3H3IO8+ 2 293.8867 -3.02
  602.9128 C16H17I2N2O7+ 4 602.912 1.39
  733.871 C13H25I3N2O9+ 3 733.8689 2.94
  835.9059 C20H29I3N3O9+ 1 835.9032 3.12
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  196.1652 2456.5 69
  293.8858 5387.1 152
  602.9128 16838.5 475
  733.871 4585.3 129
  835.9059 35351.6 999
//