MassBank Record: MSBNK-BAFG-CSL2311106410
ACCESSION: MSBNK-BAFG-CSL2311106410
RECORD_TITLE: Iotalamic acid; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
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$NAME: Iotalamic acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C11H9I3N2O4
CH$EXACT_MASS: 613.7697
CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O
CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)
CH$LINK: CAS
2276-90-6
CH$LINK: INCHIKEY
UXIGWFXRQKWHHA-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 4.565 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: splash10-0fai-3920000000-14f9d5c6ed987cc9b20a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
76.0209 0.5 277
76.0339 0.5 277
77.0295 0.5 277
78.0363 0.9 499
79.0453 0.5 277
90.0344 0.7 388
91.0427 1 555
102.0339 1.2 666
104.0507 0.7 388
106.0326 0.5 277
130.0294 1.2 666
131.0357 1.5 832
132.0471 0.7 388
133.0511 1.3 721
135.0316 1.2 666
158.0241 0.9 499
176.042 0.4 222
177.0425 1.8 999
203.9314 0.5 277
204.9361 1.3 721
231.9297 0.4 222
257.9418 0.5 277
//