ACCESSION: MSBNK-Athens_Univ-AU101302
RECORD_TITLE: Sulfisoxazole; LC-ESI-QTOF; MS2; CE: Ramp 20.5-30.7 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1013
CH$NAME: Sulfisoxazole
CH$NAME: 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13N3O3S
CH$EXACT_MASS: 267.0678
CH$SMILES: Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
CH$LINK: CAS
127-69-5
CH$LINK: KEGG
C07318
CH$LINK: PUBCHEM
CID:5344
CH$LINK: INCHIKEY
NHUHCSRWZMLRLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5151
CH$LINK: COMPTOX
DTXSID6021292
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.5-30.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 311.0828
MS$FOCUSED_ION: PRECURSOR_M/Z 268.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0a4i-3900000000-23eed4bc89bcf24079bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0379 C4H5+ 1 53.0386 -12.57
54.0338 C3H4N+ 1 54.0338 -0.29
55.0174 C3H3O+ 2 55.0178 -7.11
58.0646 C3H8N+ 1 58.0651 -9.74
65.0381 C5H5+ 1 65.0386 -7.17
66.0407 H6N2O2+ 1 66.0424 -25.42
67.0169 C2HN3+ 2 67.0165 6.44
68.049 C4H6N+ 1 68.0495 -7.43
69.033 C4H5O+ 2 69.0335 -6.83
71.0604 C3H7N2+ 1 71.0604 -0.21
72.0439 C3H6NO+ 1 72.0444 -6.25
78.0343 C5H4N+ 3 78.0338 5.57
79.0173 C5H3O+ 3 79.0178 -6.34
80.0504 C5H6N+ 2 80.0495 12.17
86.0601 C4H8NO+ 2 86.06 0.11
92.0498 C6H6N+ 3 92.0495 3.96
93.0537 CH7N3O2+ 3 93.0533 5.07
96.0452 C5H6NO+ 2 96.0444 8.12
99.0449 C5H7O2+ 4 99.0441 8.12
108.0459 C6H6NO+ 2 108.0444 13.6
109.0486 CH7N3O3+ 2 109.0482 3.74
110.0611 C6H8NO+ 2 110.06 9.99
113.0718 C5H9N2O+ 2 113.0709 7.61
114.0754 C5H10N2O+ 1 114.0788 -29.4
120.0559 C6H6N3+ 6 120.0556 2.47
140.0172 C6H6NOS+ 4 140.0165 5.28
156.0117 C6H6NO2S+ 2 156.0114 1.95
157.0145 C9H3NO2+ 3 157.0158 -8.34
158.0075 C9H4NS+ 4 158.0059 9.96
173.0148 C6H7NO3S+ 3 173.0141 3.84
175.0181 C5H7N2O3S+ 5 175.0172 5.2
268.0751 C11H14N3O3S+ 1 268.075 0.12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0379 556 7
54.0338 828 10
55.0174 3796 48
58.0646 508 6
65.0381 4452 56
66.0407 424 5
67.0169 396 5
68.049 11748 149
69.033 1164 14
71.0604 3576 45
72.0439 976 12
78.0343 972 12
79.0173 1040 13
80.0504 480 6
86.0601 1164 14
92.0498 9272 117
93.0537 424 5
96.0452 2064 26
99.0449 5440 69
108.0459 11868 150
109.0486 1684 21
110.0611 5072 64
113.0718 19176 243
114.0754 1820 23
120.0559 3980 50
140.0172 1512 19
156.0117 78636 999
157.0145 6712 85
158.0075 3588 45
173.0148 1004 12
175.0181 568 7
268.0751 3208 40
//
