ACCESSION: MSBNK-Eawag-EA024211
RECORD_TITLE: Iopromide; 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 242
CH$NAME: Iopromide
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24I3N3O8
CH$EXACT_MASS: 790.8698
CH$SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
CH$LINK: CAS
73334-07-3
CH$LINK: KEGG
D01893
CH$LINK: PUBCHEM
CID:3736
CH$LINK: INCHIKEY
DGAIEPBNLOQYER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3605
CH$LINK: COMPTOX
DTXSID0023163
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.9579
MS$FOCUSED_ION: PRECURSOR_M/Z 791.877
MS$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$SPLASH: splash10-014j-0297000000-f4e7a88b722caf35d20d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0261 C6H3N+ 1 89.026 1.57
117.0207 C7H3NO+ 1 117.0209 -1.84
141.9922 C8NO2+ 1 141.9924 -1.16
172.0027 C9H2NO3+ 1 172.0029 -0.98
172.0266 C9H4N2O2+ 1 172.0267 -0.92
173.0106 C9H3NO3+ 1 173.0107 -0.6
188.0339 C10H6NO3+ 1 188.0342 -1.7
203.0204 C10H5NO4+ 1 203.0213 -4.53
203.9307 C5H3IN+ 1 203.9305 1.11
227.9295 C7H3IN+ 1 227.9305 -4.18
243.9252 C7H3INO+ 1 243.9254 -0.94
247.92 C6H3INO2+ 1 247.9203 -1.06
255.9253 C8H3INO+ 1 255.9254 -0.34
271.9203 C8H3INO2+ 1 271.9203 -0.19
283.9209 C9H3INO2+ 1 283.9203 1.96
287.9516 C9H7INO2+ 1 287.9516 0.13
298.9322 C9H4IN2O2+ 1 298.9312 3.27
299.9151 C9H3INO3+ 1 299.9152 -0.42
312.9457 C10H6IN2O2+ 1 312.9469 -3.52
313.9306 C10H5INO3+ 1 313.9309 -0.95
317.9257 C9H5INO4+ 1 317.9258 -0.26
325.9434 C12H7IO3+ 2 325.9434 -0.19
381.8205 C8H2I2NO+ 2 381.822 -4
423.7952 C9I2NO3+ 2 423.7962 -2.4
441.8041 C6H4I2O7+ 2 441.8041 -0.11
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
89.0261 1805.8 32
117.0207 1685.4 30
141.9922 6255.7 112
172.0027 4158.7 74
172.0266 2389.1 42
173.0106 4689.1 84
188.0339 2319.4 41
203.0204 1897.7 34
203.9307 2257.4 40
227.9295 2811.9 50
243.9252 4460.8 80
247.92 1974.5 35
255.9253 9405.4 169
271.9203 9406.8 169
283.9209 3460.5 62
287.9516 4144.7 74
298.9322 5131.2 92
299.9151 40972.8 736
312.9457 2728.5 49
313.9306 12386.5 222
317.9257 55551.9 999
325.9434 1940.8 34
381.8205 3370.8 60
423.7952 3647.1 65
441.8041 2828.9 50
//
