ACCESSION: MSBNK-Eawag-EA023904
RECORD_TITLE: Diatrizoate; 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 239

CH$NAME: Diatrizoate
CH$NAME: Diatrizoic acid
CH$NAME: 3,5-diacetamido-2,4,6-triiodo-benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₉I₃N₂O₄
CH$EXACT_MASS: 613.7697
CH$SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
CH$LINK: CAS 117-96-4
CH$LINK: KEGG D02240
CH$LINK: PUBCHEM CID:2140
CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2055
CH$LINK: COMPTOX DTXSID0044521

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 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 631.8031
MS$FOCUSED_ION: PRECURSOR_M/Z 614.7769
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$SPLASH: splash10-001i-0291000000-fff2719e16023b6214af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0391 C8H6NO2+ 1 148.0393 -1.45
  148.0637 C8H8N2O+ 1 148.0631 4.09
  180.0522 C8H8N2O3+ 1 180.0529 -4.07
  189.0661 C10H9N2O2+ 1 189.0659 1.2
  191.0581 C10H9NO3+ 1 191.0577 2.28
  192.0529 C9H8N2O3+ 1 192.0529 -0.28
  215.0446 C11H7N2O3+ 1 215.0451 -2.36
  219.0394 C10H7N2O4+ 1 219.04 -2.8
  233.0555 C11H9N2O4+ 1 233.0557 -0.87
  300.9455 C9H6IN2O2+ 1 300.9469 -4.49
  318.957 C9H8IN2O3+ 1 318.9574 -1.18
  360.9682 C11H10IN2O4+ 1 360.968 0.55
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  148.0391 35014.3 65
  148.0637 3145.4 5
  180.0522 7053.2 13
  189.0661 17220.7 32
  191.0581 2969.7 5
  192.0529 77377.4 145
  215.0446 4270.6 8
  219.0394 13325.2 25
  233.0555 531440 999
  300.9455 3191.2 5
  318.957 26949.5 50
  360.9682 44709.3 84
//