ACCESSION: MSBNK-Eawag-EA034204
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0019000000-95d4fdffc3e831a916f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.024 C9H4NO2+ 1 158.0237 2.31
  174.0185 C9H4NO3+ 1 174.0186 -0.17
  231.926 C6H3INO+ 1 231.9254 2.42
  257.9407 C8H5INO+ 1 257.941 -1.39
  272.9269 C8H4INO2+ 1 272.9281 -4.5
  273.9362 C8H5INO2+ 1 273.936 0.79
  289.9308 C8H5INO3+ 1 289.9309 -0.13
  301.9311 C9H5INO3+ 1 301.9309 0.77
  316.9191 C9H4INO4+ 2 316.918 3.64
  319.9401 C9H7INO4+ 1 319.9414 -4.07
  455.8227 C10H4I2NO4+ 1 455.8224 0.48
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  158.024 5571.4 15
  174.0185 5713.5 15
  231.926 2304.5 6
  257.9407 7638.3 21
  272.9269 9452.8 26
  273.9362 50107.7 139
  289.9308 3437.4 9
  301.9311 359366.6 999
  316.9191 4006.2 11
  319.9401 6329.8 17
  455.8227 21963.1 61
//