ACCESSION: MSBNK-Eawag-EA023912
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-000t-0930000000-285b756b15a887efa1b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0336 C5H4N+ 1 78.0338 -2.25
79.0179 C5H3O+ 1 79.0178 0.49
79.0415 C5H5N+ 1 79.0417 -2.16
106.0287 C6H4NO+ 1 106.0287 -0.1
107.0366 C6H5NO+ 1 107.0366 0.04
118.0525 C7H6N2+ 1 118.0525 -0.59
120.0442 C7H6NO+ 1 120.0444 -1.92
120.0682 C7H8N2+ 1 120.0682 -0.41
146.0473 C8H6N2O+ 1 146.0475 -0.78
147.0311 C8H5NO2+ 1 147.0315 -2.52
147.0554 C8H7N2O+ 1 147.0553 0.62
148.0392 C8H6NO2+ 1 148.0393 -0.84
148.0629 C8H8N2O+ 1 148.0631 -1.65
159.0552 C9H7N2O+ 1 159.0553 -0.75
165.0419 C8H7NO3+ 1 165.042 -1.18
174.0424 C9H6N2O2+ 1 174.0424 -0.05
180.0528 C8H8N2O3+ 1 180.0529 -1.07
187.0497 C10H7N2O2+ 1 187.0502 -2.48
189.0656 C10H9N2O2+ 1 189.0659 -1.13
192.0527 C9H8N2O3+ 1 192.0529 -1.42
203.9298 C5H3IN+ 1 203.9305 -3.3
205.0606 C10H9N2O3+ 1 205.0608 -0.87
215.0447 C11H7N2O3+ 1 215.0451 -1.95
219.04 C10H7N2O4+ 1 219.04 -0.38
220.0482 C10H8N2O4+ 1 220.0479 1.55
233.0554 C11H9N2O4+ 1 233.0557 -1.09
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
78.0336 2563.5 48
79.0179 1683.9 31
79.0415 2303.3 43
106.0287 2834 53
107.0366 5521.2 104
118.0525 5148.8 97
120.0442 8366.7 157
120.0682 3354 63
146.0473 16285.1 307
147.0311 2716.9 51
147.0554 2776.2 52
148.0392 52936.9 999
148.0629 10903.2 205
159.0552 8570.1 161
165.0419 4836.2 91
174.0424 6026 113
180.0528 13943.5 263
187.0497 6130.4 115
189.0656 6210.9 117
192.0527 32021 604
203.9298 1849.1 34
205.0606 8028.6 151
215.0447 4181.3 78
219.04 6520.4 123
220.0482 3042.6 57
233.0554 44602.5 841
//
