ACCESSION: MSBNK-BAFG-CSL2311107465
RECORD_TITLE: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0002-1920000000-53cad78ef141bc14c08a
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  71.0918 0.7 148
  77.0272 0.4 85
  77.0436 0.4 85
  78.0363 1 212
  79.043 1.1 233
  79.0598 0.4 85
  80.051 1.2 255
  89.0284 0.9 191
  90.0349 1.4 297
  91.0434 1.7 361
  92.0524 0.6 127
  94.0527 0.5 106
  103.0445 0.7 148
  104.0502 1 212
  105.0437 0.6 127
  106.0282 1.5 318
  106.0484 0.5 106
  106.0668 0.4 85
  107.0362 1 212
  108.0453 2.7 573
  115.0535 0.5 106
  116.0368 0.7 148
  117.0189 0.5 106
  117.045 2.7 573
  118.0295 0.6 127
  118.0527 1.9 403
  119.0366 0.6 127
  119.0607 0.9 191
  120.0455 1.1 233
  129.0438 0.6 127
  130.0539 1 212
  131.0374 1 212
  131.06 0.8 170
  132.045 1.4 297
  132.0678 0.4 85
  133.0501 0.4 85
  134.0202 0.7 148
  135.0546 0.5 106
  143.0592 0.5 106
  144.0385 0.7 148
  145.0164 0.5 106
  145.0378 2.1 446
  146.023 4.7 999
  146.0463 2.9 616
  147.0307 1.1 233
  147.0562 2 425
  148.0392 1 212
  148.0633 2.8 595
  149.0474 0.7 148
  158.0492 0.9 191
  159.054 1.5 318
  160.0389 1.5 318
  160.0629 0.4 85
  161.0469 0.7 148
  161.0707 4.4 935
  161.0872 0.5 106
  172.0253 0.9 191
  172.0623 0.8 170
  173.0308 0.7 148
  174.0434 1.2 255
  175.0484 0.6 127
  185.0336 1.5 318
  186.043 1.8 382
  187.0499 3.3 701
  188.0606 0.9 191
  188.1059 0.5 106
  191.0454 0.8 170
  192.0521 1.5 318
  199.0519 1.1 233
  200.0593 1.5 318
  201.0303 0.5 106
  201.0652 1.2 255
  203.9306 0.7 148
  204.1011 0.9 191
  204.1251 0.6 127
  205.0586 0.5 106
  213.0296 1 212
  213.0678 0.9 191
  214.0399 1 212
  218.0359 0.5 106
  231.036 0.5 106
  231.9241 0.4 85
  243.9487 1.6 340
  244.1188 0.6 127
  245.0576 0.4 85
  248.1116 0.7 148
  256.1217 0.5 106
  257.1264 0.4 85
  271.9419 0.5 106
  272.9524 0.6 127
//
