MassBank Record: MSBNK-BAFG-CSL2311095670
ACCESSION: MSBNK-BAFG-CSL2311095670
RECORD_TITLE: Diatrizoate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0002-2900000000-9093cdaba2f98a287af8
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
78.0358 0.9 473
79.0446 0.6 315
90.0343 0.6 315
91.044 1.3 683
92.0512 0.6 315
104.0472 0.5 262
105.0193 0.5 262
105.0486 0.5 262
106.0306 0.5 262
107.0379 0.8 420
117.0451 0.7 368
118.0528 1 525
119.0592 0.5 262
120.0459 1.6 841
120.0688 0.5 262
132.0439 0.6 315
134.029 0.5 262
145.0398 1.1 578
146.0246 1.1 578
146.0497 1 525
147.0355 0.6 315
147.0566 0.6 315
148.0412 1.9 999
148.0636 0.7 368
159.0571 0.4 210
160.0399 0.4 210
165.0393 0.5 262
205.063 0.7 368
//