MassBank Record: EA023906



 Diatrizoate; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023906
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-000t-0930000000-b28e85bca3033f358799 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0339 C5H4N+ 1 78.0338 0.7 79.0414 C5H5N+ 1 79.0417 -3.3 106.0286 C6H4NO+ 1 106.0287 -1.13 107.0368 C6H5NO+ 1 107.0366 2.01 118.0525 C7H6N2+ 1 118.0525 -0.42 120.044 C7H6NO+ 1 120.0444 -2.83 120.0686 C7H8N2+ 1 120.0682 3.5 146.0472 C8H6N2O+ 1 146.0475 -1.95 148.0392 C8H6NO2+ 1 148.0393 -1.05 148.063 C8H8N2O+ 1 148.0631 -0.97 159.0552 C9H7N2O+ 1 159.0553 -0.69 164.0582 C8H8N2O2+ 1 164.058 0.92 165.0418 C8H7NO3+ 1 165.042 -1.42 174.0419 C9H6N2O2+ 1 174.0424 -2.58 180.0528 C8H8N2O3+ 1 180.0529 -1.07 187.0497 C10H7N2O2+ 1 187.0502 -2.96 189.066 C10H9N2O2+ 1 189.0659 0.61 192.0527 C9H8N2O3+ 1 192.0529 -1.06 203.9306 C5H3IN+ 1 203.9305 0.52 205.0607 C10H9N2O3+ 1 205.0608 -0.38 215.0444 C11H7N2O3+ 1 215.0451 -3.34 219.0396 C10H7N2O4+ 1 219.04 -1.89 233.0553 C11H9N2O4+ 1 233.0557 -1.52 325.9416 C10H5IN3O2+ 1 325.9421 -1.57 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 78.0339 4164.7 48 79.0414 6354.7 73 106.0286 4720.4 54 107.0368 8372.5 97 118.0525 12776.9 148 120.044 12358.6 143 120.0686 4485.5 52 146.0472 18029.5 209 148.0392 85829.7 999 148.063 17480.6 203 159.0552 14968.1 174 164.0582 3094 36 165.0418 9607.4 111 174.0419 6497.1 75 180.0528 16653.5 193 187.0497 11551.8 134 189.066 10215.5 118 192.0527 46523.1 541 203.9306 4253.7 49 205.0607 13022.3 151 215.0444 5475 63 219.0396 12491.4 145 233.0553 63905.5 743 325.9416 2756.9 32 //