MassBank Record: MSBNK-BAFG-CSL2311107905
ACCESSION: MSBNK-BAFG-CSL2311107905
RECORD_TITLE: Iomeprol; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
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$NAME: Iomeprol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H22I3N3O8
CH$EXACT_MASS: 776.8541
CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
CH$LINK: CAS
78649-41-9
CH$LINK: INCHIKEY
NJKDOADNQSYQEV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 4.596 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 777.8614
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: splash10-000i-0590000000-d0c6bbfa9ca3c0d5af21
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
90.0359 0.4 10
91.0415 1 27
92.053 0.6 16
103.041 0.7 19
104.0492 0.8 21
105.0579 0.6 16
108.0411 0.4 10
118.0274 0.9 24
119.0358 1.6 43
120.0427 0.7 19
131.0353 0.9 24
132.0431 1.5 40
136.039 0.5 13
146.0236 1.3 35
147.0305 1 27
148.0378 1.6 43
149.0464 1.2 32
159.0553 0.5 13
160.0382 1 27
161.0459 7.5 203
162.0183 0.7 19
162.0544 1.1 29
163.0613 0.7 19
164.034 0.5 13
174.0444 0.7 19
175.023 0.8 21
175.0523 0.5 13
176.0354 1 27
177.0415 3.6 97
178.0499 0.6 16
179.0576 0.4 10
187.0258 0.5 13
187.0493 0.4 10
188.9168 1 27
204.0232 0.5 13
204.9142 0.5 13
205.028 0.5 13
205.0591 0.8 21
206.0477 0.5 13
217.057 0.5 13
217.9454 0.8 21
229.9446 0.6 16
231.9266 0.5 13
245.9407 1.7 46
257.9401 4.7 127
270.9466 0.5 13
273.9327 3.5 95
275.9548 0.5 13
277.0823 1.1 29
285.9365 0.8 21
286.952 0.7 19
287.9506 36.8 999
288.958 0.4 10
301.9296 0.6 16
303.9431 0.8 21
313.9335 0.7 19
331.9407 2.3 62
404.994 2.4 65
//