ACCESSION: MSBNK-BAFG-CSL2311107463
RECORD_TITLE: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid; LC-ESI-QTOF; MS2; 150 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$NAME: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C19H25I3N2O4
CH$EXACT_MASS: 725.8949
CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I
CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
CH$LINK: CAS 67032-31-9
CH$LINK: INCHIKEY RRCCBBFPHXTAFB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 11.575 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 726.9021
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: splash10-00ke-1910000000-9682f960c5845a12dc48
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  77.0312 0.9 169
  78.0371 1.1 207
  79.0448 1.9 358
  80.0522 1.6 301
  89.0382 0.4 75
  90.0347 1.7 320
  91.0434 2.6 490
  92.0496 1 188
  93.0471 0.6 113
  93.0592 0.5 94
  94.0537 0.6 113
  103.0418 0.9 169
  104.0505 1.2 226
  104.0698 0.4 75
  105.0438 1 188
  106.0292 1.3 245
  106.0655 0.6 113
  107.0371 0.7 131
  108.0443 2.9 546
  116.0353 0.6 113
  117.0232 0.6 113
  117.0442 2.5 471
  117.055 0.7 131
  118.0286 1 188
  118.0524 2.7 508
  119.0345 0.7 131
  119.0617 1 188
  120.0444 0.7 131
  129.044 0.8 150
  130.0516 0.5 94
  130.0646 0.4 75
  131.0595 0.7 131
  132.0453 0.7 131
  134.0246 0.8 150
  134.0594 0.5 94
  143.0631 0.6 113
  144.0399 0.8 150
  145.0157 0.4 75
  145.0397 2 376
  146.0249 5.3 999
  146.0481 1.4 263
  147.0319 0.9 169
  147.0568 1.6 301
  148.0403 0.9 169
  148.0624 1.4 263
  158.0474 0.8 150
  158.0838 0.5 94
  159.0568 1.4 263
  160.0384 0.9 169
  160.063 0.5 94
  161.071 3.5 659
  171.055 0.4 75
  172.0275 1.3 245
  173.0336 0.6 113
  173.0722 0.5 94
  174.0445 1.1 207
  185.0346 1.7 320
  186.0422 1.4 263
  187.0497 2.3 433
  188.0562 0.9 169
  191.0463 0.9 169
  192.0526 0.7 131
  198.0443 0.5 94
  199.0498 1.1 207
  200.0548 1.5 282
  201.0639 1.3 245
  203.9287 0.5 94
  204.1028 0.5 94
  205.0608 0.6 113
  213.0292 1 188
  213.0639 0.6 113
  231.0372 0.4 75
  243.9477 1.6 301
  256.1149 0.5 94
  271.9464 0.5 94
//
