ACCESSION: MSBNK-BAFG-CSL2311106409
RECORD_TITLE: Iotalamic acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4.565 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$SPLASH: splash10-0059-0941000000-a2dcf58929e05fa9c4e9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  78.0361 0.4 42
  90.0365 0.5 53
  91.0424 0.7 74
  102.0332 0.8 85
  105.0203 0.6 63
  106.029 0.4 42
  107.0355 0.6 63
  118.0518 1.1 116
  119.0353 0.5 53
  130.0287 1.3 138
  131.0359 1.7 180
  132.0432 0.9 95
  133.0522 1.2 127
  135.0322 1.2 127
  146.0249 0.5 53
  146.0443 0.8 85
  147.0306 0.7 74
  158.0237 2.3 244
  159.0556 0.5 53
  176.0353 0.6 63
  177.041 9.4 999
  187.0485 0.9 95
  191.0492 0.4 42
  203.9293 1.1 116
  204.9368 0.9 95
  231.9246 0.5 53
  232.9347 1.4 148
  233.9445 0.8 85
  244.9513 0.7 74
  245.9362 0.8 85
  256.9224 0.5 53
  257.9416 1.9 201
  272.9302 0.7 74
  273.9355 1.8 191
  284.9308 1.6 170
  301.9297 2.1 223
  381.8171 0.4 42
  383.8364 0.4 42
  387.835 0.7 74
//