ACCESSION: MSBNK-Eawag-EA034210
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0019000000-afc026d3c384eece14d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.0184 C9H4NO3+ 1 174.0186 -0.8
  195.9858 C5N4O5+ 1 195.9863 -2.5
  231.9252 C6H3INO+ 1 231.9254 -0.81
  257.9411 C8H5INO+ 1 257.941 0.12
  272.9282 C8H4INO2+ 1 272.9281 0.23
  273.936 C8H5INO2+ 1 273.936 0.25
  301.931 C9H5INO3+ 1 301.9309 0.37
  316.9189 C9H4INO4+ 1 316.918 2.94
  319.9424 C9H7INO4+ 1 319.9414 3.06
  455.8218 C10H4I2NO4+ 1 455.8224 -1.4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  174.0184 4454.3 18
  195.9858 2489.9 10
  231.9252 2745 11
  257.9411 6002.2 25
  272.9282 6639.1 27
  273.936 30491.4 127
  301.931 239294.9 999
  316.9189 2969 12
  319.9424 3973.1 16
  455.8218 16157.5 67
//