MassBank Record: MSBNK-BAFG-CSL2311094774
ACCESSION: MSBNK-BAFG-CSL2311094774
RECORD_TITLE: Iopromide; 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$NAME: Iopromide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H24I3N3O8
CH$EXACT_MASS: 790.8698
CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO
CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
CH$LINK: CAS
73334-07-3
CH$LINK: INCHIKEY
DGAIEPBNLOQYER-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 4.895 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 791.877
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: splash10-05i1-0057980000-639197084e069ef21e39
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
200.0561 0.4 11
204.0283 0.7 20
231.0764 0.4 11
232.0799 0.4 11
259.0701 2 57
277.0786 0.8 23
283.9196 1.3 37
287.9504 1 28
291.0979 2.7 77
297.9294 0.5 14
298.9058 1.2 34
298.9693 1.6 46
299.9146 34.6 999
311.9166 1.5 43
312.9474 2.7 77
313.9305 2.7 77
314.9378 1.9 54
315.9442 1.5 43
316.9411 1.4 40
325.9317 0.5 14
326.9014 6.6 190
326.9595 0.5 14
327.9098 0.6 17
327.9541 0.4 11
328.9412 1.6 46
329.9335 1.1 31
330.9301 0.6 17
330.9552 1.8 51
340.9396 0.7 20
340.9792 0.7 20
342.9567 0.9 25
343.9387 0.5 14
353.9248 0.6 17
354.9563 1.9 54
356.9351 0.6 17
357.9204 12.4 358
368.9701 1 28
370.9556 1.2 34
372.967 12 346
382.8287 0.6 17
385.974 0.5 14
386.9833 7.9 228
388.9606 1.6 46
398.8334 0.5 14
399.9572 2.6 75
400.9638 0.8 23
400.9986 2.6 75
404.9945 2.7 77
410.8251 1.7 49
413.8099 5.9 170
413.8447 1 28
413.9709 9.6 277
414.8563 2 57
414.9819 1.3 37
419.0111 2.3 66
422.8126 0.5 14
423.7953 12.9 372
424.8376 0.5 14
425.8104 8.1 233
426.8219 0.7 20
430.9678 1.2 34
436.8333 0.9 25
438.8244 1.1 31
440.8375 3.6 103
441.8432 1.8 51
444.9882 5.4 155
445.9972 0.8 23
453.8071 1 28
456.8545 3 86
467.8469 0.9 25
468.8394 0.6 17
469.8387 0.7 20
485.8303 5.8 167
496.8578 1.6 46
498.8595 1.3 37
510.864 1.4 40
512.8814 0.5 14
513.8876 0.7 20
526.8703 0.5 14
527.8678 16.7 482
531.9021 2.5 72
540.8714 2 57
541.8835 7.1 204
545.9093 1.1 31
554.8923 1.9 54
558.8861 25.8 744
571.937 0.4 11
572.8994 13.6 392
595.7203 0.7 20
595.7475 1.6 46
645.9515 2.5 72
773.8521 0.4 11
//