ACCESSION: MSBNK-Eawag-EA034206
RECORD_TITLE: Ioxitalamic acid; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$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$SPLASH: splash10-0kmj-0592000000-c952e97f08d9e00a87c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0262 C4H3N+ 1 65.026 2.61
77.0023 C5HO+ 1 77.0022 1.93
92.0126 C5H2NO+ 1 92.0131 -4.89
105.0209 C6H3NO+ 1 105.0209 -0.05
130.0289 C8H4NO+ 1 130.0287 1.23
131.0365 C8H5NO+ 1 131.0366 -0.42
147.0315 C8H5NO2+ 1 147.0315 0.21
158.0236 C9H4NO2+ 1 158.0237 -0.66
174.0191 C9H4NO3+ 1 174.0186 3.28
175.0268 C9H5NO3+ 1 175.0264 2.09
176.0336 C9H6NO3+ 1 176.0342 -3.63
203.9298 C5H3IN+ 1 203.9305 -3.16
204.9152 C5H2IO+ 1 204.9145 3.23
231.926 C6H3INO+ 1 231.9254 2.81
232.91 C6H2IO2+ 1 232.9094 2.65
245.9407 C7H5INO+ 1 245.941 -1.21
257.9413 C8H5INO+ 1 257.941 1.05
273.936 C8H5INO2+ 1 273.936 0.1
301.9307 C9H5INO3+ 1 301.9309 -0.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0262 3676.3 70
77.0023 6039 115
92.0126 3587.1 68
105.0209 18912.2 361
130.0289 3997.1 76
131.0365 9787.6 186
147.0315 19965.5 381
158.0236 6949.2 132
174.0191 10633 203
175.0268 6408.4 122
176.0336 3248.9 62
203.9298 3471.5 66
204.9152 8275 158
231.926 19090.4 364
232.91 2531.6 48
245.9407 12390.7 236
257.9413 26698.9 510
273.936 52287.7 999
301.9307 39673.3 757
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