ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
2055
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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
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