ACCESSION: MSBNK-Eawag-EA034201
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-001i-0000290000-bea113afa507d4f83832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  264.0731 C12H12N2O5+ 1 264.0741 -3.72
  360.9679 C11H10IN2O4+ 1 360.968 -0.23
  390.9784 C12H12IN2O5+ 1 390.9785 -0.48
  428.8354 C9H5I2NO3+ 1 428.8353 0.07
  455.8226 C10H4I2NO4+ 1 455.8224 0.42
  474.8642 C10H9I2N2O4+ 1 474.8646 -0.88
  487.8721 C11H10I2N2O4+ 1 487.8725 -0.64
  498.8642 C12H9I2N2O4+ 1 498.8646 -0.84
  499.849 C12H8I2NO5+ 1 499.8486 0.77
  516.8755 C12H11I2N2O5+ 1 516.8752 0.51
  517.8828 C12H12I2N2O5+ 1 517.883 -0.33
  557.7575 C12H5I3N2+ 2 557.7581 -1.12
  583.7347 C10H5I3NO4+ 1 583.7347 0
  626.7771 C12H10I3N2O4+ 1 626.7769 0.23
  627.7608 C12H9I3NO5+ 1 627.7609 -0.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  264.0731 3266.2 5
  360.9679 11054.8 19
  390.9784 46773.3 80
  428.8354 23670.4 40
  455.8226 66058.3 113
  474.8642 20990.1 36
  487.8721 10474.9 18
  498.8642 70868.6 122
  499.849 36976.2 63
  516.8755 249352.3 430
  517.8828 40567.5 69
  557.7575 9612.3 16
  583.7347 579081.8 999
  626.7771 33991.3 58
  627.7608 25697.3 44
//