ACCESSION: MSBNK-BAFG-CSL2311095675
RECORD_TITLE: Diatrizoate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-001j-0960000000-f056eedfd5df21043e10
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  106.0285 0.5 14
  107.0373 0.7 19
  118.0521 1.1 31
  120.044 1.9 53
  120.0697 0.8 22
  145.0377 0.5 14
  146.0208 0.5 14
  146.0478 2.9 81
  147.0308 0.4 11
  147.0616 0.7 19
  148.0397 16.9 476
  148.0619 4.7 132
  159.0534 2 56
  161.0683 0.5 14
  165.0402 0.8 22
  174.0156 0.4 11
  174.0435 2 56
  187.0495 5.6 158
  188.0568 2.1 59
  189.0653 3.8 107
  191.0591 0.5 14
  192.0258 0.5 14
  192.0535 12.9 364
  205.0584 2.5 70
  215.0444 1.9 53
  219.0382 2.5 70
  231.9292 0.9 25
  233.0559 35.4 999
  272.9612 0.5 14
  300.9508 0.5 14
  318.9573 2.6 73
  342.9542 0.5 14
  360.9709 0.5 14
//