ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
2055
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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
//
