ACCESSION: MSBNK-BAFG-CSL2311107464
RECORD_TITLE: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0gw1-0940000000-980edb5a1333f27e63bc
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  77.0386 0.4 36
  78.0365 0.8 72
  79.0516 1.4 127
  80.0527 0.9 81
  90.035 0.6 54
  91.0436 1.1 99
  91.0541 0.6 54
  92.0497 0.7 63
  93.0472 0.5 45
  94.0547 0.5 45
  103.0408 0.4 36
  104.05 0.9 81
  105.044 0.6 54
  105.0575 0.4 36
  106.0283 1.5 136
  106.0577 0.6 54
  107.0125 0.8 72
  107.0372 1 90
  108.0442 1.7 154
  115.0555 0.5 45
  117.0449 1.9 172
  117.0694 0.4 36
  118.0331 0.4 36
  118.0525 2.6 236
  119.0411 0.4 36
  119.061 0.7 63
  120.0442 1.4 127
  123.0547 0.8 72
  129.0458 0.5 45
  131.0344 0.5 45
  131.0579 0.5 45
  132.0429 1.3 118
  132.0681 0.6 54
  133.0502 0.4 36
  134.0238 0.8 72
  134.0479 0.5 45
  143.0592 0.4 36
  144.0414 0.5 45
  145.0124 0.5 45
  145.0391 2.1 190
  145.0759 0.8 72
  146.0236 3.7 336
  146.0474 2.5 227
  147.0296 1.1 99
  147.0536 2.7 245
  148.0392 2 181
  148.0622 3.6 326
  158.0481 1 90
  159.0552 1.7 154
  159.0918 0.4 36
  160.0387 1.9 172
  160.0665 0.9 81
  161.0471 2.1 190
  161.071 11 999
  162.0553 1 90
  163.0511 0.6 54
  171.0556 0.6 54
  172.0244 0.5 45
  172.0613 1.2 108
  173.0339 1 90
  173.0722 0.7 63
  174.0415 2.4 217
  175.0495 0.4 36
  175.0861 0.6 54
  185.0325 1.8 163
  185.0699 0.6 54
  186.041 3.7 336
  187.0509 5.9 535
  188.0578 4 363
  188.1066 0.6 54
  189.0258 0.5 45
  189.0664 0.8 72
  191.0449 1.7 154
  192.0545 2.6 236
  198.0457 0.4 36
  199.0502 0.7 63
  199.0882 0.5 45
  200.0228 0.7 63
  200.0576 3.3 299
  200.0965 0.6 54
  201.0314 0.6 54
  201.0657 2.8 254
  202.1093 1 90
  203.0874 0.6 54
  203.1196 0.5 45
  203.9303 1.2 108
  204.102 5 454
  204.125 0.7 63
  205.0609 1.1 99
  213.0285 1.8 163
  213.064 1.7 154
  214.0368 1.3 118
  214.0731 0.8 72
  215.0809 0.5 45
  218.0347 0.5 45
  219.0355 0.7 63
  227.0815 0.9 81
  228.0553 1.1 99
  231.041 0.6 54
  231.1129 0.6 54
  231.923 0.6 54
  232.0472 1.5 136
  243.1155 0.7 63
  243.9491 2 181
  244.1227 1.4 127
  245.0578 1 90
  246.0616 0.6 54
  247.073 0.5 45
  248.1144 1.8 163
  249.1218 0.9 81
  250.1062 0.4 36
  256.12 1.4 127
  257.1289 1.1 99
  271.9432 2.1 190
  273.9578 0.5 45
  275.1019 1.5 136
  275.1425 0.4 36
  288.1099 1.5 136
  289.1195 0.9 81
  299.9409 1.1 99
  301.1203 1 90
  301.1841 0.4 36
  303.1329 1.6 145
  317.9489 1.1 99
//
