ACCESSION: MSBNK-BAFG-CSL2311095666
RECORD_TITLE: Diatrizoate; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Diatrizoate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₁H₉I₃N₂O₄
CH$EXACT_MASS: 613.7697
CH$SMILES: C/C(=N\c1c(c(c(c(c1I)C(=O)O)I)/N=C(/O)\C)I)/O
CH$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: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.549 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 614.7769
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-1910000000-b313ee5761798a8ef076
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  77.0313 0.6 96
  78.0387 1 161
  79.0436 1 161
  90.0348 0.7 112
  91.0418 1 161
  92.0507 0.8 128
  105.0221 0.5 80
  105.0441 0.9 145
  106.0268 1 161
  106.0511 0.4 64
  107.0376 1.3 209
  117.0456 0.7 112
  118.0523 2.3 370
  119.0629 0.5 80
  120.044 1.9 306
  120.07 0.6 96
  134.0313 0.5 80
  145.0393 1.1 177
  146.0235 0.8 128
  146.0462 2.6 418
  147.0311 0.7 112
  147.0561 0.7 112
  148.0395 6.2 999
  148.0613 1.6 257
  159.0533 1.1 177
  160.0352 0.7 112
  161.0699 0.6 96
  165.0423 1.4 225
  174.0426 0.6 96
  187.0508 1.8 290
  189.062 0.7 112
  192.0498 1.5 241
  203.9305 1.1 177
  205.0582 1.8 290
  219.0374 0.5 80
  231.9293 0.9 145
  233.056 1.9 306
//