ACCESSION: MSBNK-Eawag-EA034205
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0279000000-d3d29cce5fe216a78e8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0238 C8H4NO2+ 1 146.0237 0.79
  147.0314 C8H5NO2+ 1 147.0315 -0.27
  158.0237 C9H4NO2+ 1 158.0237 0.48
  174.0187 C9H4NO3+ 1 174.0186 0.52
  175.0271 C9H5NO3+ 1 175.0264 3.92
  176.0338 C9H6NO3+ 1 176.0342 -2.61
  204.9146 C5H2IO+ 1 204.9145 0.49
  231.9255 C6H3INO+ 1 231.9254 0.61
  245.9412 C7H5INO+ 1 245.941 0.74
  257.9411 C8H5INO+ 1 257.941 0.2
  259.9193 C7H3INO2+ 1 259.9203 -3.82
  272.9279 C8H4INO2+ 1 272.9281 -0.83
  273.9363 C8H5INO2+ 1 273.936 1.12
  301.9312 C9H5INO3+ 1 301.9309 0.94
  316.9169 C9H4INO4+ 1 316.918 -3.27
  319.94 C9H7INO4+ 1 319.9414 -4.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  146.0238 4083.7 21
  147.0314 15400.2 82
  158.0237 9768.5 52
  174.0187 13673.5 73
  175.0271 4481.5 23
  176.0338 4850.3 25
  204.9146 6731.4 36
  231.9255 21041.9 112
  245.9412 15100.1 80
  257.9411 31487.3 168
  259.9193 3905.5 20
  272.9279 8285.8 44
  273.9363 82030.2 439
  301.9312 186555.8 999
  316.9169 2290.7 12
  319.94 5268.4 28
//