ACCESSION: MSBNK-Eawag-EA034214
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-001i-0000290000-d74c380fe3cfa9ff6047
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  264.0735 C12H12N2O5+ 1 264.0741 -2.32
  360.9684 C11H10IN2O4+ 1 360.968 1.27
  390.9783 C12H12IN2O5+ 1 390.9785 -0.58
  428.8349 C9H5I2NO3+ 1 428.8353 -1
  455.8218 C10H4I2NO4+ 1 455.8224 -1.4
  474.8643 C10H9I2N2O4+ 1 474.8646 -0.78
  487.8729 C11H10I2N2O4+ 1 487.8725 0.89
  498.8647 C12H9I2N2O4+ 1 498.8646 0.16
  499.8477 C12H8I2NO5+ 1 499.8486 -1.85
  516.875 C12H11I2N2O5+ 1 516.8752 -0.43
  517.8824 C12H12I2N2O5+ 1 517.883 -1.18
  557.7568 C12H5I3N2+ 2 557.7581 -2.39
  583.7346 C10H5I3NO4+ 1 583.7347 -0.25
  626.7769 C12H10I3N2O4+ 1 626.7769 -0.01
  627.7607 C12H9I3NO5+ 1 627.7609 -0.35
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  264.0735 2060.8 9
  360.9684 2848.8 13
  390.9783 17923.5 83
  428.8349 8685 40
  455.8218 20671.2 96
  474.8643 9128.6 42
  487.8729 4859.5 22
  498.8647 24671.9 114
  499.8477 16824 78
  516.875 95340.3 443
  517.8824 15912.5 74
  557.7568 4371.5 20
  583.7346 214542.7 999
  626.7769 10324.7 48
  627.7607 10614.4 49
//