ACCESSION: MSBNK-BAFG-CSL2311095663
RECORD_TITLE: Diatrizoate; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0002-0910000000-4b57686f6f071f49a27b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  78.0335 0.5 60
  79.0431 0.8 97
  90.0344 0.8 97
  91.0431 1 121
  92.0512 0.5 60
  105.0214 0.4 48
  105.0466 0.7 85
  106.0292 1.2 146
  106.0499 0.4 48
  107.0375 1.3 158
  117.0441 0.5 60
  118.0274 0.4 48
  118.0529 1.2 146
  120.0441 2.4 292
  120.0638 1.2 146
  145.0434 1.6 194
  146.0268 1 121
  146.0481 3.1 377
  147.0396 0.4 48
  147.0556 1 121
  148.0399 8.2 999
  148.0638 2.7 328
  159.0549 1.4 170
  160.041 0.6 73
  161.0701 0.9 109
  165.0434 1.6 194
  174.0471 0.6 73
  187.051 2.1 255
  188.0297 0.4 48
  188.0577 0.4 48
  189.067 0.8 97
  192.0513 2.9 353
  203.9336 0.9 109
  205.0599 2.3 280
  219.0444 0.8 97
  231.9277 0.5 60
  233.0559 3.6 438
//