MassBank Record: EA023907



 Diatrizoate; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023907
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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 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$SPLASH: splash10-052b-1920000000-d7d537885b4316f3992e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0261 C5H3N+ 1 77.026 1.03 78.0339 C5H4N+ 1 78.0338 0.83 79.0176 C5H3O+ 1 79.0178 -3.18 79.0418 C5H5N+ 1 79.0417 1.89 91.0417 C6H5N+ 1 91.0417 0.87 106.0289 C6H4NO+ 1 106.0287 1.22 107.0365 C6H5NO+ 1 107.0366 -0.61 118.0524 C7H6N2+ 1 118.0525 -0.93 119.0603 C7H7N2+ 1 119.0604 -0.71 120.0443 C7H6NO+ 1 120.0444 -1.17 120.0687 C7H8N2+ 1 120.0682 4.17 145.0394 C8H5N2O+ 1 145.0396 -1.3 146.0474 C8H6N2O+ 1 146.0475 -0.37 147.0552 C8H7N2O+ 1 147.0553 -0.4 148.0392 C8H6NO2+ 1 148.0393 -0.57 148.0629 C8H8N2O+ 1 148.0631 -1.51 159.0548 C9H7N2O+ 1 159.0553 -2.82 165.042 C8H7NO3+ 1 165.042 -0.03 180.0523 C8H8N2O3+ 1 180.0529 -3.3 187.0505 C10H7N2O2+ 1 187.0502 1.8 189.0664 C10H9N2O2+ 1 189.0659 2.89 192.053 C9H8N2O3+ 1 192.0529 0.5 203.9302 C5H3IN+ 1 203.9305 -1.49 205.0605 C10H9N2O3+ 1 205.0608 -1.16 219.0402 C10H7N2O4+ 1 219.04 0.81 233.0547 C11H9N2O4+ 1 233.0557 -4.35 293.9022 C7H3IO5+ 1 293.902 0.71 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 77.0261 4774.7 112 78.0339 5169.1 121 79.0176 3455.5 81 79.0418 5961.7 140 91.0417 6459 152 106.0289 4805.3 113 107.0365 13525.7 318 118.0524 11472.1 270 119.0603 4318.4 101 120.0443 14394 339 120.0687 3551.2 83 145.0394 7206.4 169 146.0474 19165.8 451 147.0552 4097.7 96 148.0392 42376.6 999 148.0629 9697.6 228 159.0548 10438.8 246 165.042 7262.7 171 180.0523 17102.1 403 187.0505 4169.9 98 189.0664 3198 75 192.053 13501.5 318 203.9302 4402.3 103 205.0605 13316.9 313 219.0402 5348.9 126 233.0547 11146.9 262 293.9022 8685.9 204 //