ACCESSION: MSBNK-Eawag-EA023907
RECORD_TITLE: Diatrizoate; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-052b-1920000000-d7d537885b4316f3992e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0261 C5H3N+ 1 77.026 1.03
78.0339 C5H4N+ 1 78.0338 0.83
79.0176 C5H3O+ 1 79.0178 -3.18
79.0418 C5H5N+ 1 79.0417 1.89
91.0417 C6H5N+ 1 91.0417 0.87
106.0289 C6H4NO+ 1 106.0287 1.22
107.0365 C6H5NO+ 1 107.0366 -0.61
118.0524 C7H6N2+ 1 118.0525 -0.93
119.0603 C7H7N2+ 1 119.0604 -0.71
120.0443 C7H6NO+ 1 120.0444 -1.17
120.0687 C7H8N2+ 1 120.0682 4.17
145.0394 C8H5N2O+ 1 145.0396 -1.3
146.0474 C8H6N2O+ 1 146.0475 -0.37
147.0552 C8H7N2O+ 1 147.0553 -0.4
148.0392 C8H6NO2+ 1 148.0393 -0.57
148.0629 C8H8N2O+ 1 148.0631 -1.51
159.0548 C9H7N2O+ 1 159.0553 -2.82
165.042 C8H7NO3+ 1 165.042 -0.03
180.0523 C8H8N2O3+ 1 180.0529 -3.3
187.0505 C10H7N2O2+ 1 187.0502 1.8
189.0664 C10H9N2O2+ 1 189.0659 2.89
192.053 C9H8N2O3+ 1 192.0529 0.5
203.9302 C5H3IN+ 1 203.9305 -1.49
205.0605 C10H9N2O3+ 1 205.0608 -1.16
219.0402 C10H7N2O4+ 1 219.04 0.81
233.0547 C11H9N2O4+ 1 233.0557 -4.35
293.9022 C7H3IO5+ 1 293.902 0.71
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
77.0261 4774.7 112
78.0339 5169.1 121
79.0176 3455.5 81
79.0418 5961.7 140
91.0417 6459 152
106.0289 4805.3 113
107.0365 13525.7 318
118.0524 11472.1 270
119.0603 4318.4 101
120.0443 14394 339
120.0687 3551.2 83
145.0394 7206.4 169
146.0474 19165.8 451
147.0552 4097.7 96
148.0392 42376.6 999
148.0629 9697.6 228
159.0548 10438.8 246
165.042 7262.7 171
180.0523 17102.1 403
187.0505 4169.9 98
189.0664 3198 75
192.053 13501.5 318
203.9302 4402.3 103
205.0605 13316.9 313
219.0402 5348.9 126
233.0547 11146.9 262
293.9022 8685.9 204
//
