MassBank Record: MSBNK-BAFG-CSL2311094769
ACCESSION: MSBNK-BAFG-CSL2311094769
RECORD_TITLE: Iopromide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0002-0193200000-26d672869765fc028660
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
45.0432 0.4 10
101.997 0.5 12
117.0198 1.5 38
141.9907 0.9 22
144.0068 0.4 10
145.0147 1.3 33
158.0204 0.5 12
158.0446 0.5 12
159.0289 0.9 22
172.0002 2 50
172.0265 0.9 22
173.0103 1.5 38
173.0353 0.5 12
188.0315 0.9 22
188.0485 0.4 10
200.0588 0.9 22
203.0185 0.7 17
203.9271 0.5 12
204.0278 0.4 10
227.928 1.2 30
228.0482 0.4 10
228.9308 0.4 10
231.074 0.4 10
240.8982 0.5 12
242.9152 0.6 15
243.9231 1 25
255.9227 3.3 84
259.0712 0.9 22
270.9114 0.6 15
271.918 4.4 112
283.9192 2.7 68
284.9434 0.4 10
285.9335 0.7 17
286.9404 0.7 17
287.9498 1.6 40
296.8914 0.7 17
296.9524 0.4 10
297.9322 0.6 15
298.906 2.8 71
298.9298 2.1 53
298.9747 0.4 10
299.9142 39.2 999
299.9901 0.5 12
301.9388 0.4 10
311.9264 0.5 12
312.9457 1.4 35
313.9304 4.6 117
314.9316 0.7 17
315.9022 0.5 12
315.9512 0.9 22
325.9266 0.4 10
326.9007 1.9 48
327.8072 0.8 20
330.9363 0.4 10
339.81 0.6 15
341.8264 1 25
354.8306 0.5 12
354.944 0.6 15
355.8061 1.4 35
357.9177 1.2 30
367.8076 0.6 15
369.8184 0.5 12
379.8061 0.5 12
381.8213 0.9 22
382.8306 2.2 56
385.8204 0.6 15
398.8207 0.6 15
400.9958 0.7 17
409.8169 1.3 33
410.819 0.5 12
413.8104 0.7 17
413.8535 0.5 12
423.7931 8.5 216
425.807 0.8 20
425.8283 2 50
426.8336 0.5 12
558.8826 0.8 20
//