ACCESSION: MSBNK-BAFG-CSL2311107468
RECORD_TITLE: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0w2j-0792000000-8f8ba36ef51f068950b0
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  71.0896 0.5 21
  78.0356 0.9 39
  79.0576 0.8 34
  81.0728 0.7 30
  91.0449 0.7 30
  104.0478 0.4 17
  105.0562 0.8 34
  106.0275 0.7 30
  106.064 0.4 17
  107.0355 0.6 26
  108.0452 1.3 56
  115.0531 0.5 21
  117.0442 0.9 39
  118.0511 0.9 39
  118.064 0.5 21
  119.0339 0.8 34
  120.045 1.1 47
  122.0237 0.4 17
  122.0522 0.5 21
  123.0519 0.7 30
  124.038 0.4 17
  132.0448 0.5 21
  132.0778 0.4 17
  133.0527 0.6 26
  134.0237 1.4 61
  134.0587 0.7 30
  145.0394 1.1 47
  145.0755 0.8 34
  146.025 1.8 78
  146.0475 2.2 95
  147.0321 1.7 74
  147.0541 1.9 82
  148.04 3.1 135
  148.0634 4.8 209
  149.0487 1 43
  158.0577 0.4 17
  159.0546 0.7 30
  159.0901 0.6 26
  160.0384 1.3 56
  160.0621 1.3 56
  161.0497 3.2 139
  161.071 17.1 745
  162.055 1.4 61
  172.0252 0.5 21
  172.0646 0.5 21
  173.0322 0.9 39
  173.0724 0.6 26
  173.1075 0.5 21
  174.0186 0.5 21
  174.0422 2.7 117
  174.0763 0.4 17
  175.0246 0.5 21
  175.0549 1.3 56
  175.0845 1 43
  176.106 0.6 26
  178.0346 0.6 26
  185.0356 0.8 34
  185.0714 0.7 30
  185.0863 0.4 17
  186.0441 3.8 165
  187.05 7.3 318
  187.0808 0.4 17
  187.1222 0.5 21
  187.1336 0.5 21
  188.0582 5.1 222
  188.1064 1.4 61
  191.0446 2.2 95
  192.0521 3.6 157
  193.0353 0.6 26
  193.0622 0.4 17
  199.0508 0.9 39
  200.0236 0.9 39
  200.0573 3.2 139
  201.0308 1.2 52
  201.0666 4.3 187
  201.1013 0.5 21
  202.0741 0.6 26
  202.1097 1.2 52
  203.1004 0.6 26
  203.1199 0.7 30
  203.9298 1 43
  204.1024 22.9 999
  204.1448 0.5 21
  205.0602 1.7 74
  213.0307 1.5 65
  213.0651 1.7 74
  213.0988 0.8 34
  214.0373 2 87
  214.0739 0.7 30
  214.1123 0.7 30
  215.043 0.7 30
  215.0819 1.2 52
  215.1196 0.8 34
  218.0353 1.1 47
  218.0617 0.4 17
  219.0384 1 43
  220.9566 0.5 21
  227.0438 0.4 17
  227.0803 0.9 39
  228.0518 0.9 39
  229.0628 0.9 39
  229.0936 1.1 47
  229.1387 0.5 21
  231.0426 1.8 78
  231.116 1.6 69
  231.9234 0.9 39
  232.0481 2.1 91
  233.0555 0.8 34
  241.1008 0.9 39
  242.1052 1.9 82
  243.1103 0.8 34
  243.9573 0.7 30
  244.1203 4.7 205
  245.0559 1.4 61
  245.1296 1.1 47
  246.0673 1.8 78
  247.0703 1.2 52
  248.1159 5.1 222
  248.955 0.6 26
  249.1209 1.2 52
  250.1078 1.4 61
  256.1212 3.4 148
  257.1291 2.6 113
  259.1452 0.4 17
  270.1012 1.1 47
  270.1413 0.7 30
  271.1061 0.8 34
  271.9442 2.8 122
  272.9598 0.5 21
  273.9663 0.7 30
  275.1032 5.7 248
  287.1055 0.5 21
  288.1121 8.6 375
  289.1202 5 218
  299.1763 0.8 34
  299.9395 2.2 95
  301.1167 2.3 100
  301.19 2 87
  303.1338 8.8 383
  317.9486 3.7 161
  327.1687 0.4 17
  331.0348 0.4 17
  345.1815 11.6 506
  375.021 4.3 187
//
