ACCESSION: MSBNK-Athens_Univ-AU234405
RECORD_TITLE: Sulfapyridine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.706 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$FOCUSED_ION: BASE_PEAK 268.1542
MS$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: splash10-0159-0900000000-50d033e3283b483fe463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0422 C6H6NO+ 1 108.0444 -20.69
115.0533 CH11N2O2S+ 2 115.0536 -2.45
116.0487 H10N3O2S+ 2 116.0488 -1.37
117.0565 H11N3O2S+ 2 117.0566 -0.97
117.0687 C9H9+ 2 117.0699 -10.45
118.0632 H12N3O2S+ 3 118.0645 -10.44
127.0544 C10H7+ 2 127.0542 1.07
130.064 CH12N3O2S+ 3 130.0645 -3.96
133.0504 C8H7NO+ 1 133.0522 -14.01
134.0587 C8H8NO+ 1 134.06 -9.79
140.0484 C10H6N+ 3 140.0495 -7.52
141.0532 C9[13]CH6N+ 1 141.0534 -1.09
142.064 C2H12N3O2S+ 3 142.0645 -3.23
143.0717 C10H9N+ 2 143.073 -8.61
144.0523 C8H6N3+ 1 144.0556 -23.28
144.0796 C10H10N+ 2 144.0808 -8.32
145.0634 C8H7N3+ 3 145.0634 -0.26
145.085 C9[13]CH10N+ 1 145.0847 2.31
146.0594 C9H8NO+ 1 146.06 -4.05
154.0637 C3H12N3O2S+ 3 154.0645 -4.95
155.059 C10H7N2+ 1 155.0604 -8.89
156.0659 C10H8N2+ 1 156.0682 -15
157.0517 C10H7NO+ 2 157.0522 -3.39
157.0747 C10H9N2+ 1 157.076 -8.54
159.0542 C9H7N2O+ 1 159.0553 -6.83
166.0511 C11H6N2+ 1 166.0525 -8.91
167.0589 C11H7N2+ 1 167.0604 -8.96
168.066 C11H8N2+ 1 168.0682 -13
169.0706 C10[13]CH8N2+ 1 169.0721 -9.11
182.0693 C11H8N3+ 1 182.0713 -11
183.0785 C11H9N3+ 1 183.0791 -3.21
184.0856 C11H10N3+ 1 184.0869 -7.1
185.0725 C11H9N2O+ 1 185.0709 8.28
185.0886 C10[13]CH10N3+ 1 185.0908 -12.1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
108.0422 396 27
115.0533 1188 81
116.0487 1368 93
117.0565 1980 135
117.0687 656 44
118.0632 1204 82
127.0544 648 44
130.064 1224 83
133.0504 1200 82
134.0587 3156 216
140.0484 3668 251
141.0532 596 40
142.064 788 53
143.0717 2824 193
144.0523 600 41
144.0796 2688 184
145.0634 740 50
145.085 452 30
146.0594 700 47
154.0637 488 33
155.059 1420 97
156.0659 1720 117
157.0517 564 38
157.0747 2352 161
159.0542 380 26
166.0511 1884 128
167.0589 14592 999
168.066 7392 506
169.0706 1036 70
182.0693 1464 100
183.0785 7612 521
184.0856 7128 487
185.0725 308 21
185.0886 988 67
//
