ACCESSION: MSBNK-BAFG-CSL2311107467
RECORD_TITLE: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic 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$NAME: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-0uds-0494000000-95a8843f39b24ebdb46d
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  78.0351 0.6 16
  79.0592 0.4 10
  91.0503 0.5 13
  106.0668 0.5 13
  107.0133 0.5 13
  107.0374 0.6 16
  108.0443 0.7 18
  118.0521 0.9 24
  119.0355 0.5 13
  119.0718 0.4 10
  120.0436 0.4 10
  122.0555 0.5 13
  123.0492 0.5 13
  124.0416 0.6 16
  130.0658 0.5 13
  132.0451 0.4 10
  132.0793 0.5 13
  134.022 0.6 16
  145.0383 0.4 10
  145.0506 0.5 13
  145.0779 0.8 21
  146.0474 1.5 40
  147.0304 0.7 18
  147.0564 1.2 32
  148.0411 2.1 56
  148.0631 4.3 115
  149.0681 0.6 16
  159.0666 0.4 10
  160.0395 1 26
  161.0502 3.1 83
  161.0701 16.2 433
  162.0536 1.2 32
  162.0781 0.9 24
  163.0485 0.6 16
  173.0332 0.5 13
  173.1088 0.6 16
  174.0156 0.4 10
  174.0437 1.5 40
  174.0823 0.9 24
  175.0488 0.5 13
  175.0865 1.3 34
  176.1063 0.7 18
  178.037 0.7 18
  186.0425 1.9 50
  186.0915 0.6 16
  187.0141 0.6 16
  187.0507 6 160
  187.086 0.6 16
  187.1294 0.5 13
  188.0578 3.8 101
  188.1063 1.1 29
  189.0641 0.5 13
  191.044 1.2 32
  192.0523 4.1 109
  199.0517 0.5 13
  200.059 2.1 56
  201.0291 1 26
  201.0654 3.7 99
  201.1033 0.7 18
  202.1108 2.2 58
  203.1163 0.6 16
  203.9298 0.6 16
  204.1015 34.4 921
  205.0588 1.7 45
  213.0279 0.9 24
  213.0657 1.2 32
  214.0357 2.1 56
  214.0709 0.9 24
  214.112 0.4 10
  215.0431 0.6 16
  215.0826 1 26
  219.0417 0.7 18
  227.0848 1.4 37
  228.0556 1.2 32
  229.0615 1.2 32
  229.0884 0.6 16
  229.1313 0.5 13
  231.04 1.3 34
  231.1124 1.2 32
  231.9263 0.8 21
  232.0489 2.9 77
  241.0979 0.9 24
  242.105 2.9 77
  243.1132 0.6 16
  243.9503 0.5 13
  244.1199 5.5 147
  245.0545 1.7 45
  245.1264 0.9 24
  246.0635 1.1 29
  247.0684 1 26
  248.1157 6 160
  248.9506 0.7 18
  249.1245 0.8 21
  250.1067 1.4 37
  256.121 2.7 72
  257.0922 0.9 24
  257.1305 3 80
  259.1445 0.4 10
  270.1007 2.2 58
  270.1359 0.4 10
  271.108 1.7 45
  271.1429 1 26
  271.9449 1.5 40
  273.9637 0.6 16
  275.1016 9.6 257
  287.1043 0.7 18
  288.1105 13.8 369
  289.1187 8.2 219
  299.1725 1.5 40
  299.9393 2.2 58
  301.1173 2.5 66
  301.1927 4.3 115
  303.134 13.2 353
  317.1513 0.9 24
  317.9503 4.6 123
  327.1723 0.5 13
  331.0326 0.8 21
  345.1809 37.3 999
  375.0195 7.4 198
//