ACCESSION: MSBNK-BAFG-CSL2311106412
RECORD_TITLE: Iotalamic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ufr-0639300000-95d4563f387c741d0b08
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  132.0431 0.4 22
  133.0524 0.7 39
  135.0325 0.4 22
  146.0258 0.5 27
  146.0479 0.9 50
  158.0224 2 111
  174.0163 0.8 44
  176.0324 0.6 33
  177.0418 17.9 999
  187.05 1.7 94
  191.0542 0.4 22
  192.051 0.4 22
  233.0535 0.6 33
  245.9449 0.4 22
  257.945 2 111
  261.9305 0.8 44
  272.9233 1.5 83
  272.951 1.2 66
  273.9375 2.3 128
  283.919 0.6 33
  284.9264 3 167
  289.9279 2 111
  300.9478 4.9 273
  301.9311 15.8 881
  302.9384 2.5 139
  303.947 0.9 50
  314.9581 0.5 27
  318.9573 1.7 94
  327.906 0.4 22
  329.927 2 111
  355.8375 0.4 22
  360.9694 5.5 306
  381.8232 0.5 27
  383.8364 0.5 27
  384.8414 0.6 33
  387.8351 0.8 44
  388.847 1.5 83
  411.8339 1.8 100
  415.8261 2.5 139
  427.827 0.9 50
  428.8411 0.8 44
  440.8629 0.4 22
  445.8656 1.2 66
  455.8193 5.2 290
  468.858 2.4 133
//