ACCESSION: MSBNK-Eawag-EA024014
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0a4r-0000049400-0c093cc1d48dbca685c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  404.9943 C13H14IN2O5+ 1 404.9942 0.38
  531.8979 C13H14I2N2O5+ 2 531.8987 -1.48
  540.8749 C14H11I2N2O5+ 2 540.8752 -0.62
  558.8853 C14H13I2N2O6+ 2 558.8858 -0.87
  631.9383 C17H20I2N3O7+ 1 631.9385 -0.42
  632.9223 C17H19I2N2O8+ 1 632.9225 -0.36
  649.9491 C17H22I2N3O8+ 1 649.9491 0
  668.787 C14H12I3N2O5+ 3 668.7875 -0.74
  686.7979 C17H12I3N3O3+ 2 686.8007 -4.13
  704.8081 C14H16I3N2O7+ 2 704.8086 -0.8
  741.8396 C17H19I3N3O6+ 1 741.8403 -0.86
  759.8507 C17H21I3N3O7+ 1 759.8508 -0.18
  760.8336 C17H20I3N2O8+ 1 760.8348 -1.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  404.9943 5351.3 7
  531.8979 35838.1 48
  540.8749 3609 4
  558.8853 405085 545
  631.9383 71955.6 96
  632.9223 12995.4 17
  649.9491 22453.6 30
  668.787 9691.8 13
  686.7979 742037.7 999
  704.8081 50273.9 67
  741.8396 6644.7 8
  759.8507 385221.2 518
  760.8336 13012.6 17
//