ACCESSION: MSBNK-Eawag-EA034213
RECORD_TITLE: Ioxitalamic acid; LC-ESI-ITFT; MS2; CE: 90%; 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 342
CH$NAME: Ioxitalamic acid
CH$NAME: 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11I3N2O5
CH$EXACT_MASS: 643.7802
CH$SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I
CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
CH$LINK: CAS
28179-44-4
CH$LINK: KEGG
D07418
CH$LINK: PUBCHEM
CID:34536
CH$LINK: INCHIKEY
OLAOYPRJVHUHCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31782
CH$LINK: COMPTOX
DTXSID60182457
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.958
MS$FOCUSED_ION: PRECURSOR_M/Z 644.7875
MS$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$SPLASH: splash10-0a59-2960000000-f8600c7dcbad916b1faf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0181 C5H2N+ 1 76.0182 -1.12
77.0022 C5HO+ 1 77.0022 0.25
91.0418 C6H5N+ 1 91.0417 1.31
92.0133 C5H2NO+ 1 92.0131 1.96
102.034 C7H4N+ 1 102.0338 2.2
105.021 C6H3NO+ 1 105.0209 0.81
130.0291 C8H4NO+ 1 130.0287 3.15
131.0366 C8H5NO+ 1 131.0366 -0.12
147.0313 C8H5NO2+ 1 147.0315 -1.43
148.0395 C8H6NO2+ 1 148.0393 1.45
163.0267 C8H5NO3+ 1 163.0264 1.87
174.0185 C9H4NO3+ 1 174.0186 -0.51
175.9121 C4HI+ 1 175.9117 1.82
203.9308 C5H3IN+ 1 203.9305 1.6
231.9254 C6H3INO+ 1 231.9254 0.09
245.9414 C7H5INO+ 1 245.941 1.31
257.941 C8H5INO+ 1 257.941 0.01
273.9364 C8H5INO2+ 1 273.936 1.52
301.9308 C9H5INO3+ 1 301.9309 -0.19
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
76.0181 1768.7 130
77.0022 3165.3 233
91.0418 3991.7 293
92.0133 1508.4 111
102.034 2109.3 155
105.021 13568.6 999
130.0291 2072.7 152
131.0366 6569.3 483
147.0313 5460.7 402
148.0395 2091.4 153
163.0267 4370.7 321
174.0185 2656.8 195
175.9121 1610.5 118
203.9308 4714.9 347
231.9254 4658.5 342
245.9414 3416.7 251
257.941 7360.4 541
273.9364 9583.1 705
301.9308 1725.3 127
//
