ACCESSION: MSBNK-Eawag-EA024111
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 60%; 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 241
CH$NAME: Iopamidol
CH$NAME: 1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-
CH$NAME: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22I3N3O8
CH$EXACT_MASS: 776.8541
CH$SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I
CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
CH$LINK: CAS
62883-00-5
CH$LINK: PUBCHEM
CID:3734
CH$LINK: INCHIKEY
XQZXYNRDCRIARQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3603
CH$LINK: COMPTOX
DTXSID90860751
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 777.8614
MS$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$SPLASH: splash10-000i-0394100000-4c61af7520590b483ebd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.06 C3H8NO+ 1 74.06 0
91.0419 C6H5N+ 1 91.0417 2.74
102.0336 C7H4N+ 1 102.0338 -2.5
103.0417 C7H5N+ 1 103.0417 0.09
113.013 C7HN2+ 1 113.0134 -3.93
130.0285 C8H4NO+ 1 130.0287 -1.69
134.0233 C7H4NO2+ 1 134.0237 -2.57
141.9924 C8NO2+ 1 141.9924 0.39
144.0074 C8H2NO2+ 1 144.008 -3.92
159.0183 C8H3N2O2+ 1 159.0189 -3.8
159.0314 C9H5NO2+ 1 159.0315 -0.38
176.0212 C8H4N2O3+ 1 176.0216 -2.52
185.035 C10H5N2O2+ 1 185.0346 2.2
186.0183 C10H4NO3+ 1 186.0186 -1.18
187.0503 C10H7N2O2+ 1 187.0502 0.73
201.0289 C10H5N2O3+ 1 201.0295 -2.73
204.9145 C5H2IO+ 1 204.9145 0.15
229.9456 C7H5IN+ 1 229.9461 -2.45
241.946 C8H5IN+ 1 241.9461 -0.63
257.9409 C8H5INO+ 1 257.941 -0.5
259.0711 C13H11N2O4+ 1 259.0713 -0.75
260.0785 C13H12N2O4+ 1 260.0792 -2.53
269.9407 C9H5INO+ 1 269.941 -1.18
285.9356 C9H5INO2+ 1 285.936 -1.13
293.9288 C10H3IN2O+ 1 293.9285 1.08
295.9196 C10H3INO2+ 1 295.9203 -2.44
313.9305 C10H5INO3+ 1 313.9309 -1.07
325.9689 C13N3O8+ 1 325.968 2.76
331.9413 C10H7INO4+ 1 331.9414 -0.49
339.8106 C6I2N+ 1 339.8115 -2.56
341.8271 C6H2I2N+ 1 341.8271 0.05
368.9715 C13H10IN2O3+ 2 368.9731 -4.3
397.8159 C5H4I2O5+ 2 397.8143 4.1
422.8104 C9HI2N2O2+ 2 422.8122 -4.26
438.8433 C10H5I2N2O2+ 1 438.8435 -0.43
441.8051 C9H2I2NO4+ 2 441.8068 -3.8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
74.06 2936.7 67
91.0419 1395.9 31
102.0336 1671.1 38
103.0417 2974 68
113.013 1724.6 39
130.0285 1928.7 44
134.0233 1545.8 35
141.9924 6139.1 140
144.0074 4649.3 106
159.0183 2489.4 57
159.0314 6703.9 153
176.0212 1774.3 40
185.035 3169.8 72
186.0183 3658.9 83
187.0503 2276.4 52
201.0289 1983.3 45
204.9145 3104.9 71
229.9456 1977 45
241.946 2779.6 63
257.9409 11153.1 255
259.0711 6690.6 153
260.0785 2277.6 52
269.9407 17809.6 408
285.9356 43582.7 999
293.9288 8153.8 186
295.9196 10515.4 241
313.9305 21629.2 495
325.9689 2597.2 59
331.9413 22261.4 510
339.8106 1812.3 41
341.8271 3470.5 79
368.9715 2573.8 58
397.8159 2494.1 57
422.8104 7210.4 165
438.8433 7712 176
441.8051 2044.7 46
//
