MassBank Record: MSBNK-BAFG-CSL2311094779
ACCESSION: MSBNK-BAFG-CSL2311094779
RECORD_TITLE: Iopromide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-05fr-0000291100-882ad2a247579c01afc1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
291.0926 0.8 10
299.9116 2.6 35
326.8948 0.9 12
357.9179 1.7 22
372.9656 7.2 97
386.9797 3.8 51
388.9637 1.1 14
399.953 1.6 21
400.9931 0.8 10
404.9893 1.9 25
413.8135 2.7 36
413.9674 13.1 176
419.0101 1.1 14
425.8034 1.5 20
430.9737 2.5 33
442.846 0.9 12
444.9878 19.7 265
445.9934 1.1 14
446.9975 1.7 22
456.8516 6.5 87
460.0333 1.1 14
485.829 5.2 70
512.8761 2.5 33
523.868 0.8 10
527.8635 22.5 303
531.896 23 310
540.8718 3.8 51
541.8778 7.9 106
541.9128 0.9 12
545.9106 11.7 157
554.8914 3 40
558.8822 58.2 784
572.8987 74.1 999
595.7255 3.3 44
645.9508 13.1 176
668.8052 1.1 14
682.7989 2.3 31
686.7945 10.3 138
700.7798 0.9 12
700.8075 6.9 93
718.8184 1.2 16
773.8576 24.5 330
791.867 7.7 103
//