MassBank Record: MSBNK-BAFG-CSL2311093895
ACCESSION: MSBNK-BAFG-CSL2311093895
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Iohexol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C19H26I3N3O9
CH$EXACT_MASS: 820.8803
CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
CH$LINK: CAS
66108-95-0
CH$LINK: INCHIKEY
NTHXOOBQLCIOLC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 4.533 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 821.8876
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: splash10-0udi-0003596030-2cb5d94fa961c27cfe65
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
285.9384 0.5 18
301.9292 1 37
307.0912 1 37
321.1102 2.5 93
329.9665 0.4 14
345.9634 0.4 14
350.987 1.2 44
357.9588 3 111
362.9828 1.4 52
374.9851 13.2 492
384.9385 0.4 14
386.9797 0.7 26
389.0002 1 37
398.9896 0.8 29
399.1685 1.2 44
400.9655 0.5 18
403.0143 1.5 55
407.0025 0.4 14
410.8212 0.7 26
413.0043 0.6 22
413.8079 0.4 14
416.995 1.4 52
425.8101 0.5 18
425.8499 0.6 22
431.0117 4.2 156
435.0047 4.3 160
437.0206 1.4 52
439.8197 0.6 22
442.8449 0.4 14
448.0369 2.3 85
449.0248 8.3 309
451.8297 6 223
452.8378 0.4 14
458.8781 0.6 22
458.9963 0.4 14
466.047 3.8 141
469.8432 1.1 41
484.8622 2.7 100
486.8866 0.5 18
498.8596 0.8 29
500.8845 6.7 249
501.892 7.2 268
510.8551 0.4 14
510.887 0.7 26
512.8864 2 74
514.8576 0.5 18
524.8838 3.2 119
526.0731 0.9 33
528.879 10.4 387
542.8936 10.6 395
557.9248 2.5 93
560.9029 9.2 342
565.726 1.7 63
573.9435 0.5 18
575.9277 3.7 137
579.7446 0.7 26
583.7421 1.1 41
591.9422 5.9 219
602.9137 11.9 443
602.9638 0.4 14
626.7807 11.9 443
639.7646 3.9 145
640.7958 1.9 70
652.7973 3.8 141
652.9789 1.2 44
656.7891 14.6 544
670.808 1.1 41
670.8246 0.5 18
712.8112 1.1 41
717.8417 0.6 22
730.8381 1.8 67
803.882 26.8 999
//