MassBank Record: MSBNK-BAFG-CSL2311107911
ACCESSION: MSBNK-BAFG-CSL2311107911
RECORD_TITLE: Iomeprol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-01q0-1940000000-039e76f971e23dedebdd
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
77.0396 0.5 53
90.0365 0.9 95
91.0424 1.3 138
92.0503 0.8 85
93.0587 0.4 42
102.0361 0.5 53
103.0426 0.7 74
104.0504 1.1 116
106.0305 0.5 53
116.0507 0.5 53
117.0567 0.4 42
118.0288 2.2 233
119.0364 1.8 191
120.0435 0.7 74
130.0273 0.5 53
131.0359 2.9 308
132.0443 1.9 201
136.0394 0.7 74
146.0222 2.6 276
147.0307 0.5 53
148.0375 1 106
149.048 0.8 85
160.0387 1.8 191
161.0473 6.9 733
162.0538 1.1 116
176.0331 0.4 42
177.042 2 212
177.9162 0.8 85
188.9202 1.8 191
191.9348 0.6 63
204.9174 0.6 63
217.9485 1.3 138
245.9416 1.2 127
257.9421 4 425
273.9374 1.1 116
287.9514 9.4 999
//