ACCESSION: MSBNK-Eawag-EA023112
RECORD_TITLE: Iohexol; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-05i1-0492000000-1a8b12a2e372f5b00ca1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0361 C7H5NO+ 1 119.0366 -3.82
  132.0445 C8H6NO+ 1 132.0444 0.6
  147.0315 C8H5NO2+ 1 147.0315 -0.07
  176.0346 C9H6NO3+ 1 176.0342 2.22
  228.9386 C7H4IN+ 1 228.9383 1.54
  257.9411 C8H5INO+ 1 257.941 0.43
  270.9366 C8H4IN2O+ 1 270.9363 1.34
  273.9357 C8H5INO2+ 1 273.936 -1
  275.9509 C8H7INO2+ 1 275.9516 -2.4
  301.9296 C9H5INO3+ 2 301.9309 -4.13
  325.9562 C14NO9+ 2 325.9568 -1.74
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.0361 1977 259
  132.0445 2193 287
  147.0315 5324.6 697
  176.0346 1792.3 234
  228.9386 2647.9 346
  257.9411 7188.1 941
  270.9366 2730.9 357
  273.9357 7625.2 999
  275.9509 1793.4 234
  301.9296 4045 529
  325.9562 1951.1 255
//