ACCESSION: MSBNK-Eawag-EA289803
RECORD_TITLE: Iobitridol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2898
CH$NAME: Iobitridol
CH$NAME: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((5-hydroxy-2-(hydroxymethyl)-1-oxopropyl)amino)-2,4,6-triiodo-N,N'-dimethyl-
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H28I3N3O9
CH$EXACT_MASS: 834.8960
CH$SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C(CO)CO)C(=O)N(CC(O)CO)C)C(=O)N(CC(O)CO)C
CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
CH$LINK: CAS
136949-58-1
CH$LINK: KEGG
D01181
CH$LINK: PUBCHEM
CID:65985
CH$LINK: INCHIKEY
YLPBXIKWXNRACS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59379
CH$LINK: COMPTOX
DTXSID90869865
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0023
MS$FOCUSED_ION: PRECURSOR_M/Z 835.9032
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udi-0001907000-fe9964ad86b4f06e4b66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0757 C4H10NO+ 1 88.0757 0.56
196.1703 C12H22NO+ 1 196.1696 3.56
314.9606 C7H10INO5+ 1 314.9598 2.63
321.1081 C15H17N2O6+ 2 321.1081 -0.07
339.1221 C20H19O5+ 2 339.1227 -1.92
400.9995 C14H14IN2O4+ 1 400.9993 0.6
416.9977 C17H12IN3O2+ 3 416.9969 2
431.01 C15H16IN2O5+ 1 431.0098 0.36
449.0205 C15H18IN2O6+ 2 449.0204 0.27
474.9993 C15H25I2O+ 3 474.9989 0.68
554.8914 C15H13I2N2O5+ 2 554.8908 1.04
602.912 C16H17I2N2O7+ 4 602.912 -0.04
625.7469 C12H7I3NO5+ 2 625.7453 2.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
88.0757 7686.6 95
196.1703 3270.6 40
314.9606 1969.3 24
321.1081 7001.6 87
339.1221 2655 33
400.9995 33233.7 413
416.9977 3373.8 42
431.01 8172.6 101
449.0205 19025 236
474.9993 36044.8 448
554.8914 5967.2 74
602.912 80225.2 999
625.7469 5142.3 64
//
