ACCESSION: MSBNK-BAFG-CSL2311106401
RECORD_TITLE: Iotalamic acid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-11r0-0219500000-c8887300982f4b9b193e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  158.0244 0.6 32
  174.0173 0.5 27
  177.0419 13 713
  187.0504 1.3 71
  191.0555 0.7 38
  192.0523 0.5 27
  231.9246 0.4 21
  257.9382 0.6 32
  272.9315 0.9 49
  273.9375 1.2 65
  284.9301 1.9 104
  285.9368 0.7 38
  289.933 2.1 115
  300.9482 5.3 290
  301.9312 15.4 845
  302.9368 2.1 115
  303.9433 0.7 38
  314.9646 0.7 38
  318.9569 2.9 159
  327.9099 0.4 21
  329.93 2.2 120
  355.845 0.5 27
  360.9674 18.2 999
  383.837 0.7 38
  384.8483 1.2 65
  388.843 1.6 87
  399.8345 0.4 21
  409.8248 1 54
  411.8373 1.7 93
  415.8298 2.2 120
  427.8318 1.2 65
  428.8364 3.2 175
  429.8488 0.5 27
  440.8644 0.8 43
  445.8687 2.5 137
  455.8237 12.2 669
  468.8544 7.7 422
  486.8539 0.5 27
  486.869 1.1 60
//