ACCESSION: MSBNK-Eawag-EA023109
RECORD_TITLE: Iohexol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 231
CH$NAME: Iohexol
CH$NAME: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26I3N3O9
CH$EXACT_MASS: 820.8803
CH$SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO
CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
CH$LINK: CAS
66108-95-0
CH$LINK: KEGG
D01817
CH$LINK: PUBCHEM
CID:3730
CH$LINK: INCHIKEY
NTHXOOBQLCIOLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3599
CH$LINK: COMPTOX
DTXSID6023157
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 132.9578
MS$FOCUSED_ION: PRECURSOR_M/Z 821.8876
MS$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$SPLASH: splash10-0fka-0008951000-ea0d52cf6d356a7f3590
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
325.9466 C3H9IN3O7+ 2 325.948 -4.37
357.9555 C12H9INO4+ 2 357.9571 -4.53
362.9833 C11H12IN2O4+ 1 362.9836 -0.77
374.9833 C12H12IN2O4+ 1 374.9836 -0.75
431.0103 C15H16IN2O5+ 1 431.0098 1.15
435.0038 C13H25I2+ 3 435.004 -0.51
449.0199 C15H18IN2O6+ 3 449.0204 -1.12
451.8273 C11H4I2NO3+ 1 451.8275 -0.48
466.0441 C12H23IN2O9+ 1 466.0443 -0.49
500.8799 C12H11I2N2O4+ 2 500.8803 -0.82
528.8746 C13H11I2N2O5+ 2 528.8752 -1.16
542.8916 C14H13I2N2O5+ 2 542.8908 1.45
591.9459 C17H22I2O7+ 2 591.945 1.67
602.9146 C16H17I2N2O7+ 2 602.912 4.41
626.7765 C12H10I3N2O4+ 3 626.7769 -0.7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
325.9466 3350 103
357.9555 2929.2 90
362.9833 2179.8 67
374.9833 32242.6 999
431.0103 7993.3 247
435.0038 5465.6 169
449.0199 23046.3 714
451.8273 5002 154
466.0441 2867.3 88
500.8799 9092 281
528.8746 8279.5 256
542.8916 7498.8 232
591.9459 3445.8 106
602.9146 3724.5 115
626.7765 1998.2 61
//
