ACCESSION: MSBNK-Athens_Univ-AU102303
RECORD_TITLE: Sulfathiazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1023
CH$NAME: Sulfathiazole
CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H9N3O2S2
CH$EXACT_MASS: 255.0136185
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
CH$LINK: CAS
72-14-0
CH$LINK: CHEBI
9337
CH$LINK: KEGG
C11169
CH$LINK: PUBCHEM
CID:5340
CH$LINK: INCHIKEY
JNMRHUJNCSQMMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5148
CH$LINK: COMPTOX
DTXSID8026068
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.124 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 256.0149
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-0490000000-0df5690f07389b3d24cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9987 C5H3N2S+ 1 123.0011 -19.73
151.0169 C9HN3+ 2 151.0165 2.61
153.0141 C3H9N2OS2+ 2 153.0151 -6.11
158.9563 C5H3O2S2+ 2 158.9569 -3.75
158.975 C8HNOS+ 1 158.9773 -14.97
160.9719 C3H3N3OS2+ 3 160.9712 4.01
166.0281 C8H8NOS+ 1 166.0321 -24.03
167.0175 C3H9N3OS2+ 3 167.0182 -3.74
168.0247 C8H8O2S+ 3 168.024 4.36
171.9703 C8N2OS+ 1 171.9726 -13.27
172.9658 C9HO2S+ 1 172.9692 -19.72
173.9675 C5H4NO2S2+ 2 173.9678 -1.93
173.9859 C8H2N2OS+ 1 173.9882 -13.39
174.9635 C4H3N2O2S2+ 2 174.963 2.67
175.9829 C5H6NO2S2+ 2 175.9834 -3.08
178.0148 C6H10O2S2+ 2 178.0117 17.33
179.0231 C8H7N2OS+ 1 179.0274 -23.7
183.9702 C9N2OS+ 1 183.9726 -13.11
185.9675 C6H4NO2S2+ 2 185.9678 -1.59
185.9859 C9H2N2OS+ 1 185.9882 -12.58
186.9814 C8HN3OS+ 1 186.9835 -11.4
187.9835 C6H6NO2S2+ 2 187.9834 0.53
188.9786 C5H5N2O2S2+ 2 188.9787 -0.35
193.0386 C9H9N2OS+ 1 193.043 -22.75
211.9784 C8H6NO2S2+ 1 211.9834 -23.61
212.9787 C7H5N2O2S2+ 1 212.9787 0.03
213.9743 C6H4N3O2S2+ 2 213.9739 1.43
213.9901 C7H6N2O2S2+ 1 213.9865 16.93
215.9888 C6H6N3O2S2+ 2 215.9896 -3.86
222.0343 C9H8N3O2S+ 1 222.0332 4.97
229.003 C7H7N3O2S2+ 1 228.9974 24.52
256.0147 C9H10N3O2S2+ 1 256.0209 -24.37
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
122.9987 12276 8
151.0169 39592 26
153.0141 10744 7
158.9563 19816 13
158.975 63288 41
160.9719 38228 25
166.0281 95308 63
167.0175 12772 8
168.0247 19672 13
171.9703 75212 49
172.9658 18000 11
173.9675 42624 28
173.9859 25796 17
174.9635 9288 6
175.9829 14284 9
178.0148 12420 8
179.0231 12508 8
183.9702 42400 28
185.9675 27472 18
185.9859 30776 20
186.9814 86896 57
187.9835 25044 16
188.9786 47500 31
193.0386 11916 7
211.9784 32900 21
212.9787 86296 57
213.9743 17700 11
213.9901 13464 8
215.9888 7860 5
222.0343 10564 6
229.003 33932 22
256.0147 1507696 999
//
