MassBank Record: MSBNK-BAFG-CSL2311093897
ACCESSION: MSBNK-BAFG-CSL2311093897
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0fi0-0007694000-8139bdeed2b0954a8c48
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
175.0258 0.5 17
187.0588 0.6 21
204.0549 0.5 17
247.0722 1.1 38
248.0819 0.7 24
271.949 0.5 17
273.9373 1 35
285.9335 0.7 24
285.9649 0.9 31
300.9254 0.4 14
301.9315 3.6 127
307.0926 0.6 21
312.9537 0.6 21
313.9646 0.7 24
321.1099 3.4 120
325.9345 0.5 17
326.9576 0.8 28
327.9515 0.4 14
328.9524 0.4 14
339.9469 1 35
341.9623 0.6 21
342.9345 0.7 24
344.9732 0.7 24
346.9967 0.4 14
350.9873 1.6 56
356.9763 2 70
357.9584 5.4 190
359.9731 1 35
362.9851 2.5 88
372.9672 0.9 31
373.9756 0.4 14
374.985 28.3 999
375.9652 1.3 45
382.8516 0.4 14
384.8422 0.9 31
386.9859 0.6 21
389.0015 0.9 31
395.858 0.5 17
397.8498 0.4 14
398.9822 0.9 31
400.9674 0.6 21
402.9872 0.5 17
403.0205 2.3 81
411.8306 1.8 63
412.9995 1.4 49
413.8156 2.3 81
416.997 0.9 31
423.8053 0.4 14
424.8347 0.7 24
425.8176 1.7 60
425.8452 1.6 56
427.8318 0.6 21
427.8586 0.4 14
431.0082 3.6 127
433.0293 1.8 63
435.0078 3.4 120
437.0237 0.7 24
439.8231 0.5 17
441.8595 0.4 14
448.0102 0.5 17
448.0327 0.4 14
448.0507 0.5 17
449.0195 7.5 264
451.829 11.3 398
452.8346 0.5 17
458.8879 1 35
466.0503 1.1 38
469.8406 2.4 84
482.8778 1.1 38
484.8662 2.5 88
486.8667 0.6 21
498.8605 2.1 74
500.8812 18.7 660
501.8903 4.7 165
510.8677 1.4 49
512.8795 1.7 60
514.8636 1.4 49
524.8775 1.8 63
528.8773 17.6 621
542.8946 11 388
557.937 0.7 24
560.9018 8.1 285
565.7258 0.5 17
573.9274 1.1 38
575.9236 1.1 38
579.7371 1.1 38
583.729 0.6 21
591.9436 2.4 84
602.9107 3.3 116
626.7804 18.2 642
639.77 1.8 63
640.7972 1 35
652.7994 3 105
656.7902 6.6 232
670.8072 1.1 38
803.8808 4.4 155
//