ACCESSION: MSBNK-Eawag-EA034203
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 7500
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$SPLASH: splash10-0udi-0069500000-5cf1940320c530eb1e63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0266 C8H5NO3+ 1 163.0264 1.32
  195.9859 C5N4O5+ 1 195.9863 -2.25
  272.9282 C8H4INO2+ 1 272.9281 0.37
  273.936 C8H5INO2+ 1 273.936 0.03
  289.9312 C8H5INO3+ 1 289.9309 1.01
  290.939 C8H6INO3+ 1 290.9387 0.99
  301.9312 C9H5INO3+ 1 301.9309 1.07
  305.9257 C8H5INO4+ 1 305.9258 -0.2
  319.9416 C9H7INO4+ 1 319.9414 0.65
  416.8351 C8H5I2NO3+ 1 416.8353 -0.6
  428.8357 C9H5I2NO3+ 1 428.8353 0.79
  455.8229 C10H4I2NO4+ 1 455.8224 1.01
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  163.0266 4443.3 25
  195.9859 2439.6 14
  272.9282 65241.5 378
  273.936 6923.7 40
  289.9312 41349.6 239
  290.939 16517.5 95
  301.9312 172149 999
  305.9257 5236.6 30
  319.9416 4262.5 24
  416.8351 3728.3 21
  428.8357 50661.8 293
  455.8229 53388.7 309
//