MassBank Record: EA023911



 Diatrizoate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023911
RECORD_TITLE: Diatrizoate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.6 min AC$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$SPLASH: splash10-001i-0980000000-f7868434c5092c43628f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0444 C7H6NO+ 1 120.0444 0.5 146.0474 C8H6N2O+ 1 146.0475 -0.65 148.0391 C8H6NO2+ 1 148.0393 -1.38 148.063 C8H8N2O+ 1 148.0631 -1.04 149.0342 C7H5N2O2+ 1 149.0346 -2.24 159.0549 C9H7N2O+ 1 159.0553 -2.32 174.0421 C9H6N2O2+ 1 174.0424 -1.6 180.0528 C8H8N2O3+ 1 180.0529 -0.63 187.0499 C10H7N2O2+ 1 187.0502 -1.68 189.0655 C10H9N2O2+ 1 189.0659 -1.66 191.0575 C10H9NO3+ 1 191.0577 -0.76 192.0527 C9H8N2O3+ 1 192.0529 -1.22 205.0613 C10H9N2O3+ 1 205.0608 2.79 215.0446 C11H7N2O3+ 1 215.0451 -2.55 219.0397 C10H7N2O4+ 1 219.04 -1.43 220.0488 C10H8N2O4+ 1 220.0479 4.19 233.0554 C11H9N2O4+ 1 233.0557 -1.43 300.9471 C9H6IN2O2+ 1 300.9469 0.79 318.9569 C9H8IN2O3+ 1 318.9574 -1.74 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 120.0444 4782.8 27 146.0474 4606 26 148.0391 70586 402 148.063 10337 58 149.0342 2146.5 12 159.0549 3766.1 21 174.0421 5882 33 180.0528 14866.8 84 187.0499 7000 39 189.0655 15883 90 191.0575 2310.1 13 192.0527 60709.2 346 205.0613 2900.9 16 215.0446 2847.2 16 219.0397 13749.1 78 220.0488 2677.9 15 233.0554 175088.9 999 300.9471 2006.2 11 318.9569 8191.3 46 //