MassBank Record: EA023912



 Diatrizoate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023912
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 239

CH$NAME: Diatrizoate CH$NAME: Diatrizoic acid CH$NAME: 3,5-diacetamido-2,4,6-triiodo-benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H9I3N2O4 CH$EXACT_MASS: 613.7697 CH$SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: KEGG D02240 CH$LINK: PUBCHEM CID:2140 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2055
AC$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 75 % (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 631.8031 MS$FOCUSED_ION: PRECURSOR_M/Z 614.7769 MS$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$SPLASH: splash10-000t-0930000000-285b756b15a887efa1b6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0336 C5H4N+ 1 78.0338 -2.25 79.0179 C5H3O+ 1 79.0178 0.49 79.0415 C5H5N+ 1 79.0417 -2.16 106.0287 C6H4NO+ 1 106.0287 -0.1 107.0366 C6H5NO+ 1 107.0366 0.04 118.0525 C7H6N2+ 1 118.0525 -0.59 120.0442 C7H6NO+ 1 120.0444 -1.92 120.0682 C7H8N2+ 1 120.0682 -0.41 146.0473 C8H6N2O+ 1 146.0475 -0.78 147.0311 C8H5NO2+ 1 147.0315 -2.52 147.0554 C8H7N2O+ 1 147.0553 0.62 148.0392 C8H6NO2+ 1 148.0393 -0.84 148.0629 C8H8N2O+ 1 148.0631 -1.65 159.0552 C9H7N2O+ 1 159.0553 -0.75 165.0419 C8H7NO3+ 1 165.042 -1.18 174.0424 C9H6N2O2+ 1 174.0424 -0.05 180.0528 C8H8N2O3+ 1 180.0529 -1.07 187.0497 C10H7N2O2+ 1 187.0502 -2.48 189.0656 C10H9N2O2+ 1 189.0659 -1.13 192.0527 C9H8N2O3+ 1 192.0529 -1.42 203.9298 C5H3IN+ 1 203.9305 -3.3 205.0606 C10H9N2O3+ 1 205.0608 -0.87 215.0447 C11H7N2O3+ 1 215.0451 -1.95 219.04 C10H7N2O4+ 1 219.04 -0.38 220.0482 C10H8N2O4+ 1 220.0479 1.55 233.0554 C11H9N2O4+ 1 233.0557 -1.09 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 78.0336 2563.5 48 79.0179 1683.9 31 79.0415 2303.3 43 106.0287 2834 53 107.0366 5521.2 104 118.0525 5148.8 97 120.0442 8366.7 157 120.0682 3354 63 146.0473 16285.1 307 147.0311 2716.9 51 147.0554 2776.2 52 148.0392 52936.9 999 148.0629 10903.2 205 159.0552 8570.1 161 165.0419 4836.2 91 174.0424 6026 113 180.0528 13943.5 263 187.0497 6130.4 115 189.0656 6210.9 117 192.0527 32021 604 203.9298 1849.1 34 205.0606 8028.6 151 215.0447 4181.3 78 219.04 6520.4 123 220.0482 3042.6 57 233.0554 44602.5 841 //