ACCESSION: MSBNK-Athens_Univ-AU234402
RECORD_TITLE: Sulfapyridine; LC-ESI-QTOF; MS2; CE: 20 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 2344
CH$NAME: Sulfapyridine
CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11N3O2S
CH$EXACT_MASS: 249.0571976
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1
CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
CH$LINK: CAS
144-83-2
CH$LINK: CHEBI
132842
CH$LINK: KEGG
D02434
CH$LINK: PUBCHEM
CID:5336
CH$LINK: INCHIKEY
GECHUMIMRBOMGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5145
CH$LINK: COMPTOX
DTXSID3026067
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.733 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$FOCUSED_ION: BASE_PEAK 268.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
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: splash10-0ac0-0910000000-ae6629afffb2bc4037ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0644 H12N3O2S+ 2 118.0645 -0.9
130.0639 CH12N3O2S+ 3 130.0645 -4.09
132.043 C8H6NO+ 1 132.0444 -10.16
134.0588 C8H8NO+ 1 134.06 -8.89
135.0618 C7[13]CH8NO+ 1 135.0639 -15.51
144.0796 C10H10N+ 2 144.0808 -8.43
145.0827 C9[13]CH10N+ 1 145.0847 -13.92
146.0588 C9H8NO+ 1 146.06 -8.32
147.0616 C8[13]CH8NO+ 1 147.0639 -16.14
154.0645 C3H12N3O2S+ 3 154.0645 0.41
156.0104 C6H6NO2S+ 2 156.0114 -6.45
157.0078 C5H5N2O2S+ 2 157.0066 7.8
158.0064 C6H6NO2[34]S+ 1 158.0077 -8.53
160.0742 C10H10NO+ 1 160.0757 -9.3
172.0746 C11H10NO+ 1 172.0757 -6.2
173.078 C10[13]CH10NO+ 1 173.0796 -9.04
174.0807 C10H10N2O+ 1 174.0788 11.32
184.0859 C11H10N3+ 1 184.0869 -5.45
185.0889 C10[13]CH10N3+ 1 185.0908 -10.36
186.1007 C11H12N3+ 1 186.1026 -9.84
250.0638 C11H12N3O2S+ 1 250.0645 -2.53
251.0669 C10[13]CH12N3O2S+ 1 251.0684 -5.73
252.0611 C11H12N3O2[34]S+ 1 252.0608 1.17
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
118.0644 5548 22
130.0639 3132 12
132.043 2756 11
134.0588 30392 124
135.0618 3108 12
144.0796 27448 112
145.0827 3228 13
146.0588 59276 242
147.0616 5304 21
154.0645 1456 5
156.0104 243984 999
157.0078 19864 81
158.0064 9564 39
160.0742 4324 17
172.0746 128144 524
173.078 17456 71
174.0807 1520 6
184.0859 112896 462
185.0889 13668 55
186.1007 3628 14
250.0638 116904 478
251.0669 12728 52
252.0611 4492 18
//
