MassBank Record: EA023913



 Diatrizoate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023913
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-052e-0920000000-29b6aab602522eee1d69 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0259 C5H3N+ 1 77.026 -1.18 78.0337 C5H4N+ 1 78.0338 -1.35 79.0415 C5H5N+ 1 79.0417 -2.41 91.0414 C6H5N+ 1 91.0417 -2.31 106.0286 C6H4NO+ 1 106.0287 -1.13 107.0365 C6H5NO+ 1 107.0366 -0.8 118.0525 C7H6N2+ 1 118.0525 -0.59 119.0603 C7H7N2+ 1 119.0604 -0.54 120.0443 C7H6NO+ 1 120.0444 -0.5 145.0394 C8H5N2O+ 1 145.0396 -1.3 146.0475 C8H6N2O+ 1 146.0475 -0.03 147.031 C8H5NO2+ 1 147.0315 -3.2 147.0551 C8H7N2O+ 1 147.0553 -1.22 148.0392 C8H6NO2+ 1 148.0393 -0.98 148.0632 C8H8N2O+ 1 148.0631 0.51 159.0552 C9H7N2O+ 1 159.0553 -0.37 165.0418 C8H7NO3+ 1 165.042 -1.36 180.0528 C8H8N2O3+ 1 180.0529 -0.96 187.0504 C10H7N2O2+ 1 187.0502 0.94 189.0658 C10H9N2O2+ 1 189.0659 -0.23 192.0529 C9H8N2O3+ 1 192.0529 -0.28 203.9307 C5H3IN+ 1 203.9305 1.26 205.0605 C10H9N2O3+ 1 205.0608 -1.5 233.0552 C11H9N2O4+ 1 233.0557 -1.99 293.9027 C7H3IO5+ 1 293.902 2.44 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 77.0259 1622.6 65 78.0337 2803.1 113 79.0415 2755.1 111 91.0414 3135.4 126 106.0286 3988.4 161 107.0365 5785.3 234 118.0525 9145.8 370 119.0603 2883.2 116 120.0443 5525.1 223 145.0394 2924.9 118 146.0475 8985.9 363 147.031 2198.5 88 147.0551 3238.5 131 148.0392 24690.1 999 148.0632 5282.7 213 159.0552 5857.6 237 165.0418 5540.8 224 180.0528 5758.9 233 187.0504 3096.2 125 189.0658 3533.9 142 192.0529 10708.8 433 203.9307 3822 154 205.0605 7480 302 233.0552 6882.2 278 293.9027 6379 258 //