ACCESSION: MSBNK-Eawag-EA289809
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 30%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 149.0023
MS$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$SPLASH: splash10-0udi-0000906000-d07b5a9bc2d4a12aff88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0759 C4H10NO+ 1 88.0757 1.93
  196.1676 C10H20N4+ 1 196.1682 -3.41
  293.8855 C3H3IO8+ 2 293.8867 -4.07
  321.1083 C15H17N2O6+ 2 321.1081 0.71
  325.9293 C11H5INO3+ 2 325.9309 -4.66
  369.9199 C12H5INO5+ 1 369.9207 -2.07
  400.9993 C14H14IN2O4+ 1 400.9993 0.17
  405.9435 C12H9INO7+ 2 405.9418 4.2
  416.9975 C17H12IN3O2+ 3 416.9969 1.59
  426.9779 C15H12IN2O5+ 2 426.9785 -1.54
  431.0103 C15H16IN2O5+ 1 431.0098 1.1
  449.0201 C15H18IN2O6+ 2 449.0204 -0.76
  456.9907 C19H12IN3O3+ 2 456.9918 -2.47
  474.9996 C16H16IN2O7+ 3 474.9997 -0.1
  497.8318 C12H6I2NO5+ 2 497.833 -2.4
  554.8892 C15H13I2N2O5+ 2 554.8908 -2.87
  584.9022 C19H13I2N3O3+ 3 584.9041 -3.28
  602.9118 C16H17I2N2O7+ 4 602.912 -0.3
  625.7443 C12H7I3NO5+ 3 625.7453 -1.57
  628.7913 C12H12I3N2O4+ 2 628.7926 -1.95
  689.982 C20H26I2N3O8+ 1 689.9804 2.41
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  88.0759 4590.7 74
  196.1676 3033.7 49
  293.8855 6000.1 97
  321.1083 5160.8 83
  325.9293 2051.5 33
  369.9199 1774.8 28
  400.9993 27820 450
  405.9435 2287.2 36
  416.9975 2844.7 46
  426.9779 1989.8 32
  431.0103 5801.3 93
  449.0201 20710.3 335
  456.9907 3457.9 55
  474.9996 31043.9 502
  497.8318 2346.7 37
  554.8892 5185.9 83
  584.9022 4695.8 75
  602.9118 61759.6 999
  625.7443 3006 48
  628.7913 5636.7 91
  689.982 3563 57
//