ACCESSION: MSBNK-Eawag-EA024009
RECORD_TITLE: Iomeprol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 132.9578
MS$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$SPLASH: splash10-0udi-0000910000-65a46359f46983d35c74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  287.9527 C9H7INO2+ 1 287.9516 3.95
  293.9215 C2H5IN3O6+ 1 293.9218 -0.88
  310.0798 C12H23IO+ 2 310.0788 3.21
  325.9403 C7H7IN2O5+ 1 325.9394 2.73
  331.9407 C10H7INO4+ 1 331.9414 -2.24
  349.9534 C10H9INO5+ 2 349.952 4.04
  374.9844 C12H12IN2O4+ 1 374.9836 2.13
  386.9837 C13H12IN2O4+ 1 386.9836 0.23
  404.994 C13H14IN2O5+ 1 404.9942 -0.46
  423.0055 C13H16IN2O6+ 2 423.0048 1.77
  446.8435 C6H9I2O7+ 2 446.8432 0.5
  531.8986 C13H14I2N2O5+ 2 531.8987 -0.11
  558.8852 C14H13I2N2O6+ 2 558.8858 -0.98
  563.8886 C13H14I2N2O7+ 4 563.8885 0.27
  686.803 C17H12I3N3O3+ 1 686.8007 3.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  287.9527 2099.4 5
  293.9215 6829.8 17
  310.0798 2363.4 6
  325.9403 3450.2 8
  331.9407 8285 21
  349.9534 2218.9 5
  374.9844 5850.2 14
  386.9837 5494.8 14
  404.994 391812.1 999
  423.0055 8267.6 21
  446.8435 2508.2 6
  531.8986 36571 93
  558.8852 30203.2 77
  563.8886 13450.7 34
  686.803 4214.2 10
//