ACCESSION: MSBNK-BAFG-CSL2311095672
RECORD_TITLE: Diatrizoate; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-000t-0940000000-ff737c8b42657aa35a53
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  91.0449 0.7 33
  92.0502 0.6 28
  106.0305 0.8 38
  107.0382 1.2 57
  118.0535 2 96
  120.0444 2 96
  120.0671 1 48
  145.0383 0.7 33
  146.0239 0.9 43
  146.0466 3.6 172
  147.0295 0.7 33
  147.0567 0.7 33
  148.04 20.4 979
  159.0569 2.3 110
  161.0701 1 48
  164.0341 0.5 24
  165.0405 1.1 52
  174.0206 0.6 28
  174.0396 1.7 81
  175.0491 0.5 24
  187.0502 5.2 249
  188.0597 1.4 67
  189.0654 2.8 134
  191.0607 0.9 43
  192.0269 0.7 33
  192.0525 8.1 389
  203.9298 1 48
  205.061 2 96
  215.0445 1.3 62
  219.0415 2.2 105
  231.9232 0.8 38
  233.0558 20.8 999
  272.9608 0.7 33
  300.9472 0.7 33
  318.9574 1.5 72
//