ACCESSION: MSBNK-Eawag-EA034211
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0279000000-a9562bb10633969544f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0368 C8H5NO+ 1 131.0366 1.41
  146.0239 C8H4NO2+ 1 146.0237 1.88
  147.0316 C8H5NO2+ 1 147.0315 0.82
  158.0239 C9H4NO2+ 1 158.0237 1.24
  174.0187 C9H4NO3+ 1 174.0186 0.81
  175.0264 C9H5NO3+ 1 175.0264 0.26
  195.9873 C7H2NO6+ 1 195.9877 -1.75
  204.9144 C5H2IO+ 1 204.9145 -0.68
  231.9257 C6H3INO+ 1 231.9254 1.26
  245.9409 C7H5INO+ 1 245.941 -0.56
  257.9413 C8H5INO+ 1 257.941 0.98
  272.9287 C8H4INO2+ 1 272.9281 2.21
  273.9361 C8H5INO2+ 1 273.936 0.57
  301.9311 C9H5INO3+ 1 301.9309 0.8
  316.9179 C9H4INO4+ 1 316.918 -0.24
  319.9424 C9H7INO4+ 1 319.9414 3.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  131.0368 2553.3 21
  146.0239 2252.5 19
  147.0316 7621.7 64
  158.0239 6904.6 58
  174.0187 8052.6 68
  175.0264 4233.4 36
  195.9873 2778.1 23
  204.9144 2523 21
  231.9257 13023.4 110
  245.9409 8761.4 74
  257.9413 16133.7 137
  272.9287 3963.7 33
  273.9361 56667.8 482
  301.9311 117300.6 999
  316.9179 1713 14
  319.9424 3299.6 28
//