ACCESSION: MSBNK-BAFG-CSL2311107462
RECORD_TITLE: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-01p2-0920000000-7cb37bd4e4e36f3966e1
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  71.0885 0.4 49
  78.0347 0.7 87
  79.0463 1.7 212
  80.052 1.2 149
  89.0272 0.5 62
  90.0344 1.7 212
  91.0427 1.3 162
  91.056 0.4 49
  104.0479 0.7 87
  105.0438 0.5 62
  105.0562 0.4 49
  106.0291 1.4 174
  106.064 0.6 74
  107.0383 1.3 162
  108.044 3.6 449
  116.0496 0.5 62
  117.0219 1 124
  117.0448 1.9 237
  117.0566 0.4 49
  118.0278 0.6 74
  118.0525 2.3 287
  119.0361 0.5 62
  119.0597 1 124
  120.0438 1.1 137
  122.0194 0.5 62
  123.057 0.5 62
  129.0452 0.7 87
  130.0279 0.4 49
  130.065 0.4 49
  131.0355 0.7 87
  131.0588 0.7 87
  132.0445 0.6 74
  132.0709 0.6 74
  133.0485 1 124
  134.0229 0.8 99
  134.058 0.6 74
  135.0542 0.8 99
  143.0631 0.7 87
  144.0431 0.5 62
  144.0786 0.4 49
  145.0145 0.4 49
  145.0396 2.1 262
  145.0757 0.9 112
  146.0227 4.3 536
  146.047 2.5 312
  147.03 2.1 262
  147.0545 3 374
  148.0401 1.8 224
  148.0621 4.2 524
  158.0474 1.6 199
  159.0537 2.1 262
  159.0919 0.7 87
  160.0378 1.2 149
  160.0643 1 124
  161.0466 1.2 149
  161.0711 8 999
  162.0555 0.5 62
  171.0553 1.2 149
  172.0259 0.8 99
  172.0612 1 124
  173.0351 0.9 112
  173.0693 0.7 87
  174.041 1.9 237
  175.0486 0.9 112
  185.0346 2.4 299
  185.0717 0.7 87
  186.0416 3.1 387
  186.0874 0.5 62
  187.0499 5 624
  187.0899 0.4 49
  188.0567 2.1 262
  188.1072 0.9 112
  191.0462 1.5 187
  192.0521 2.1 262
  193.06 0.6 74
  199.0509 0.8 99
  200.0192 0.6 74
  200.0588 2.7 337
  201.0262 0.6 74
  201.0653 2.2 274
  202.1093 0.6 74
  203.9267 0.9 112
  204.1017 2.2 274
  205.0593 0.5 62
  213.029 1.6 199
  213.0655 2 249
  214.0357 1.1 137
  215.0771 0.4 49
  219.0378 0.4 49
  227.046 0.8 99
  228.0553 0.6 74
  231.0412 0.8 99
  231.9212 0.6 74
  232.0505 0.6 74
  242.1073 0.5 62
  243.1133 0.6 74
  243.9478 1.8 224
  244.1178 1 124
  245.0502 0.4 49
  246.0654 0.6 74
  247.07 0.5 62
  248.114 1.3 162
  249.1231 0.5 62
  256.1206 1.1 137
  257.1259 0.6 74
  271.9449 1.1 137
  288.1083 1.1 137
  299.9387 0.5 62
  301.117 0.8 99
  303.1356 0.6 74
//
