ACCESSION: MSBNK-Eawag-EA023911
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-001i-0980000000-f7868434c5092c43628f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0444 C7H6NO+ 1 120.0444 0.5
146.0474 C8H6N2O+ 1 146.0475 -0.65
148.0391 C8H6NO2+ 1 148.0393 -1.38
148.063 C8H8N2O+ 1 148.0631 -1.04
149.0342 C7H5N2O2+ 1 149.0346 -2.24
159.0549 C9H7N2O+ 1 159.0553 -2.32
174.0421 C9H6N2O2+ 1 174.0424 -1.6
180.0528 C8H8N2O3+ 1 180.0529 -0.63
187.0499 C10H7N2O2+ 1 187.0502 -1.68
189.0655 C10H9N2O2+ 1 189.0659 -1.66
191.0575 C10H9NO3+ 1 191.0577 -0.76
192.0527 C9H8N2O3+ 1 192.0529 -1.22
205.0613 C10H9N2O3+ 1 205.0608 2.79
215.0446 C11H7N2O3+ 1 215.0451 -2.55
219.0397 C10H7N2O4+ 1 219.04 -1.43
220.0488 C10H8N2O4+ 1 220.0479 4.19
233.0554 C11H9N2O4+ 1 233.0557 -1.43
300.9471 C9H6IN2O2+ 1 300.9469 0.79
318.9569 C9H8IN2O3+ 1 318.9574 -1.74
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
120.0444 4782.8 27
146.0474 4606 26
148.0391 70586 402
148.063 10337 58
149.0342 2146.5 12
159.0549 3766.1 21
174.0421 5882 33
180.0528 14866.8 84
187.0499 7000 39
189.0655 15883 90
191.0575 2310.1 13
192.0527 60709.2 346
205.0613 2900.9 16
215.0446 2847.2 16
219.0397 13749.1 78
220.0488 2677.9 15
233.0554 175088.9 999
300.9471 2006.2 11
318.9569 8191.3 46
//
