ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
2055
CH$LINK: COMPTOX
DTXSID0044521
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
