MassBank Record: EA023905



 Diatrizoate; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023905
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001i-0980000000-babd1700c93e5136416d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0448 C7H6NO+ 1 120.0444 3.33 146.0481 C8H6N2O+ 1 146.0475 4.56 148.0392 C8H6NO2+ 1 148.0393 -0.84 148.0632 C8H8N2O+ 1 148.0631 0.24 149.0344 C7H5N2O2+ 1 149.0346 -0.97 164.0579 C8H8N2O2+ 1 164.058 -0.85 174.0419 C9H6N2O2+ 1 174.0424 -2.75 180.0526 C8H8N2O3+ 1 180.0529 -1.85 187.0502 C10H7N2O2+ 1 187.0502 -0.13 189.0659 C10H9N2O2+ 1 189.0659 0.19 191.0576 C10H9NO3+ 1 191.0577 -0.55 192.0528 C9H8N2O3+ 1 192.0529 -0.59 205.0599 C10H9N2O3+ 1 205.0608 -4.04 215.0445 C11H7N2O3+ 1 215.0451 -2.92 219.0396 C10H7N2O4+ 1 219.04 -1.79 220.0478 C10H8N2O4+ 1 220.0479 -0.49 233.0556 C11H9N2O4+ 1 233.0557 -0.53 318.9573 C9H8IN2O3+ 1 318.9574 -0.24 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 120.0448 6282.9 27 146.0481 5655.2 25 148.0392 101155.9 449 148.0632 15223.9 67 149.0344 3763.3 16 164.0579 2934.4 13 174.0419 8188.1 36 180.0526 21763.3 96 187.0502 11038.6 49 189.0659 21785.8 96 191.0576 3513.6 15 192.0528 85779.6 381 205.0599 4558.4 20 215.0445 7742.9 34 219.0396 18463.3 82 220.0478 5346 23 233.0556 224568.6 999 318.9573 13032.4 57 //