ACCESSION: MSBNK-Eawag-EA034209
RECORD_TITLE: Ioxitalamic acid; 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 342

CH$NAME: Ioxitalamic acid
CH$NAME: 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁I₃N₂O₅
CH$EXACT_MASS: 643.7802
CH$SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
CH$LINK: CAS 28179-44-4
CH$LINK: KEGG D07418
CH$LINK: PUBCHEM CID:34536
CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31782
CH$LINK: COMPTOX DTXSID60182457

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 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 132.958
MS$FOCUSED_ION: PRECURSOR_M/Z 644.7875
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$SPLASH: splash10-0udi-0069600000-97414d2d7897ddd2088d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.986 C5N4O5+ 1 195.9863 -1.48
  272.9282 C8H4INO2+ 1 272.9281 0.41
  273.9364 C8H5INO2+ 1 273.936 1.49
  289.9312 C8H5INO3+ 1 289.9309 1.11
  290.9388 C8H6INO3+ 1 290.9387 0.2
  301.9311 C9H5INO3+ 1 301.9309 0.67
  305.926 C8H5INO4+ 1 305.9258 0.65
  416.8369 C8H5I2NO3+ 2 416.8353 3.77
  428.8356 C9H5I2NO3+ 1 428.8353 0.49
  455.8228 C10H4I2NO4+ 1 455.8224 0.75
  498.8666 C12H9I2N2O4+ 1 498.8646 3.95
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  195.986 2098.9 18
  272.9282 50590.1 443
  273.9364 3755.8 32
  289.9312 22543.7 197
  290.9388 10477.5 91
  301.9311 114034.3 999
  305.926 4022.1 35
  416.8369 4388.4 38
  428.8356 35979.4 315
  455.8228 36947.1 323
  498.8666 2590.1 22
//