ACCESSION: MSBNK-Eawag-EA034207
RECORD_TITLE: Ioxitalamic acid; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$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$SPLASH: splash10-0a59-2940000000-1cba0b7e9f97e41f9238
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0259 C4H3N+ 1 65.026 -0.78
76.0185 C5H2N+ 1 76.0182 3.87
77.0022 C5HO+ 1 77.0022 -0.14
91.0418 C6H5N+ 1 91.0417 1.42
92.0127 C5H2NO+ 1 92.0131 -4.46
102.0337 C7H4N+ 1 102.0338 -1.43
105.0209 C6H3NO+ 1 105.0209 -0.14
130.0283 C8H4NO+ 1 130.0287 -3.69
131.0368 C8H5NO+ 1 131.0366 1.41
147.0316 C8H5NO2+ 1 147.0315 0.75
148.0394 C8H6NO2+ 1 148.0393 0.98
163.0269 C8H5NO3+ 1 163.0264 3.16
174.0183 C9H4NO3+ 1 174.0186 -1.66
175.0269 C9H5NO3+ 1 175.0264 2.83
175.911 C4HI+ 1 175.9117 -4.49
204.9154 C5H2IO+ 1 204.9145 4.59
231.9252 C6H3INO+ 1 231.9254 -0.68
245.9417 C7H5INO+ 1 245.941 2.57
257.941 C8H5INO+ 1 257.941 -0.03
273.9369 C8H5INO2+ 1 273.936 3.35
301.9316 C9H5INO3+ 1 301.9309 2.46
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0259 4426.2 182
76.0185 3766.9 154
77.0022 6645.8 273
91.0418 5045.2 207
92.0127 4617.2 189
102.0337 3924.6 161
105.0209 24283.4 999
130.0283 5935 244
131.0368 12515.2 514
147.0316 12143.2 499
148.0394 3016.7 124
163.0269 9964.7 409
174.0183 3425 140
175.0269 2753.1 113
175.911 3536.4 145
204.9154 4822.2 198
231.9252 10612.9 436
245.9417 4454.3 183
257.941 7177.1 295
273.9369 13683.6 562
301.9316 4795.1 197
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