ACCESSION: MSBNK-BAFG-CSL2311107475
RECORD_TITLE: 3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0w2i-0971000000-33a6f550d1d623c231c5
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  71.0886 0.5 31
  78.0384 1.2 74
  79.0435 0.9 55
  79.0603 0.5 31
  80.0527 0.8 49
  81.0741 0.9 55
  90.0359 0.4 24
  91.0424 1.1 68
  91.0545 0.6 37
  92.0552 0.5 31
  103.0427 0.4 24
  104.0509 0.6 37
  105.0588 0.5 31
  106.0299 1.1 68
  106.0513 0.4 24
  106.065 0.6 37
  107.0361 1.4 86
  108.0458 2.4 148
  108.0663 0.5 31
  117.045 1.2 74
  118.0285 0.5 31
  118.052 1.1 68
  118.0624 0.8 49
  119.0363 0.7 43
  119.0623 0.6 37
  120.0447 1.4 86
  131.0604 0.6 37
  131.075 0.4 24
  132.0437 1.4 86
  133.0509 0.5 31
  134.0235 1.7 105
  135.0549 0.8 49
  144.0413 0.5 31
  144.0868 0.4 24
  145.0382 2.1 130
  145.0755 1 62
  146.0228 2.9 179
  146.0475 2.9 179
  147.0324 2.5 155
  147.056 2.1 130
  148.0389 2.5 155
  148.0626 6 372
  149.0487 0.4 24
  158.0473 0.4 24
  158.0988 0.4 24
  159.0556 1.7 105
  159.0937 0.9 55
  160.0402 0.9 55
  160.0623 0.6 37
  161.0501 2.2 136
  161.0716 16.1 999
  162.0568 1.3 80
  163.0523 0.4 24
  171.0552 0.7 43
  172.0271 0.7 43
  172.0628 0.9 55
  173.0338 1.3 80
  173.1068 0.9 55
  174.0181 0.8 49
  174.0447 2 124
  174.0842 0.4 24
  175.027 0.5 31
  175.0523 0.7 43
  175.0871 0.7 43
  185.0341 1.3 80
  185.0716 0.8 49
  186.0421 3.1 192
  187.0508 7.9 490
  188.0582 3.7 229
  188.0889 0.5 31
  188.107 1.2 74
  191.0462 1.4 86
  192.0534 5.6 347
  199.0529 1.4 86
  199.0853 0.6 37
  200.0207 0.9 55
  200.0574 3.4 210
  201.026 0.6 37
  201.0668 5 310
  201.0962 0.7 43
  202.0762 1.2 74
  202.1096 0.8 49
  203.1177 1.1 68
  203.9294 1.3 80
  204.1024 12.2 757
  204.1251 1.8 111
  205.0591 1.7 105
  213.0279 2.2 136
  213.0651 2.4 148
  213.1024 1.1 68
  214.0373 2.3 142
  214.0755 1 62
  214.1101 0.6 37
  215.0456 0.4 24
  215.0826 0.8 49
  218.0342 0.7 43
  219.0421 1 62
  219.0748 0.4 24
  220.9558 0.4 24
  227.0444 1.1 68
  227.083 1.2 74
  228.0528 0.9 55
  229.061 1.1 68
  231.0416 2 124
  231.1134 1.4 86
  231.9252 0.4 24
  232.0487 1.9 117
  233.058 0.9 55
  241.0992 0.7 43
  242.1056 1.8 111
  243.1172 0.9 55
  243.9496 1.3 80
  244.1217 2.8 173
  245.0563 1.5 93
  245.1326 0.5 31
  246.0629 1.2 74
  247.0737 0.9 55
  248.1172 3.1 192
  249.1242 0.9 55
  250.1055 0.9 55
  256.1204 2.4 148
  257.1301 1.8 111
  270.0981 0.6 37
  271.1091 0.5 31
  271.9449 2.8 173
  272.9515 0.9 55
  273.9631 0.8 49
  275.1031 2.7 167
  288.1104 4.2 260
  289.121 2.2 136
  299.1807 0.5 31
  299.939 1.6 99
  301.1194 2.7 167
  303.1342 4.3 266
  317.9493 2.1 130
  330.9633 0.7 43
  345.1818 2.1 130
  375.0223 1.1 68
//
