MassBank Record: MSBNK-BAFG-CSL2311106400
ACCESSION: MSBNK-BAFG-CSL2311106400
RECORD_TITLE: Iotalamic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0imi-0108900000-716bdb62a0b55f5e85a6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
177.0422 6.4 340
187.0533 0.6 31
233.0594 0.5 26
261.9379 0.4 21
273.9329 0.7 37
284.9335 0.6 31
289.9323 1.3 69
300.9494 2.8 148
301.9319 8 425
302.9377 1.2 63
314.9666 0.8 42
318.9513 0.8 42
318.9608 1 53
329.9245 0.5 26
360.9698 18.8 999
384.8509 0.9 47
411.8396 1 53
415.8278 1 53
428.839 7.7 409
430.8593 0.7 37
441.8627 0.7 37
445.8609 2.9 154
455.8233 9.3 494
456.8273 0.5 26
468.8577 6.7 356
486.8645 5.7 302
487.8747 0.9 47
583.7214 0.7 37
583.74 1.3 69
//
system version 2.2.6-SNAPSHOT