ACCESSION: MSBNK-Eawag-EA034212
RECORD_TITLE: Ioxitalamic acid; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0zn9-0693000000-c7be2a986262c009581b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0209 C6H3NO+ 1 105.0209 0.33
130.0291 C8H4NO+ 1 130.0287 2.84
131.0366 C8H5NO+ 1 131.0366 -0.04
146.0238 C8H4NO2+ 1 146.0237 0.79
147.0315 C8H5NO2+ 1 147.0315 0
158.0237 C9H4NO2+ 1 158.0237 0.41
163.0263 C8H5NO3+ 1 163.0264 -0.46
174.0185 C9H4NO3+ 1 174.0186 -0.34
175.0266 C9H5NO3+ 1 175.0264 1
175.9116 C4HI+ 1 175.9117 -0.96
195.9884 C7H2NO6+ 1 195.9877 3.86
204.9145 C5H2IO+ 1 204.9145 0.2
231.9255 C6H3INO+ 1 231.9254 0.4
232.9102 C6H2IO2+ 1 232.9094 3.42
245.941 C7H5INO+ 1 245.941 -0.07
257.9411 C8H5INO+ 1 257.941 0.2
259.9203 C7H3INO2+ 1 259.9203 0.14
273.936 C8H5INO2+ 1 273.936 0.1
301.9311 C9H5INO3+ 1 301.9309 0.67
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
105.0209 10281.1 351
130.0291 2007.5 68
131.0366 7366.4 251
146.0238 2304.9 78
147.0315 11259.4 384
158.0237 3520.8 120
163.0263 5764 196
174.0185 5785.8 197
175.0266 3418.9 116
175.9116 1935.2 66
195.9884 2402.3 82
204.9145 6995.7 238
231.9255 17133.8 585
232.9102 1691.9 57
245.941 5962.9 203
257.9411 15582.1 532
259.9203 3549.3 121
273.936 28152.4 961
301.9311 29257.4 999
//
