ACCESSION: MSBNK-Athens_Univ-AU234406
RECORD_TITLE: Sulfapyridine; LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.8-29.7 eV
AC$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 3.713 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$FOCUSED_ION: BASE_PEAK 268.1546
MS$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: splash10-0ac0-4910000000-6e3e4883557f900f87d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0379 C4H5+ 1 53.0386 -13.04
55.0172 C3H3O+ 2 55.0178 -10.91
56.0491 C3H6N+ 1 56.0495 -7.05
57.0521 C2[13]CH6N+ 1 57.0534 -22.44
58.0646 C3H8N+ 1 58.0651 -9.02
60.0797 C3H10N+ 1 60.0808 -18.22
65.0382 C5H5+ 1 65.0386 -6.18
67.0414 C4H5N+ 1 67.0417 -3.66
68.049 C4H6N+ 1 68.0495 -6.66
69.033 C4H5O+ 2 69.0335 -6.7
72.0804 C4H10N+ 1 72.0808 -4.62
73.0835 C3[13]CH10N+ 1 73.0847 -16.65
74.0598 C3H8NO+ 1 74.06 -2.75
75.0638 C2[13]CH8NO+ 1 75.0639 -1.56
78.0337 C5H4N+ 1 78.0338 -1.74
79.0178 C5H3O+ 2 79.0178 -0.86
82.029 C4H4NO+ 1 82.0287 3.44
86.096 C5H12N+ 1 86.0964 -4.5
92.05 C6H6N+ 1 92.0495 5.88
93.0448 C5H5N2+ 1 93.0447 1.3
93.0573 C6H7N+ 1 93.0573 0.3
94.053 C5H6N2+ 1 94.0525 4.43
94.0652 C6H8N+ 1 94.0651 1.09
95.061 C5H7N2+ 1 95.0604 6.59
96.0448 C5H6NO+ 1 96.0444 3.78
96.0642 C4[13]CH7N2+ 1 96.0643 -1.11
98.0971 C6H12N+ 1 98.0964 7.07
99.1014 C5[13]CH12N+ 1 99.1003 10.56
108.0458 C6H6NO+ 2 108.0444 12.82
109.0491 C5[13]CH6NO+ 1 109.0483 7.73
110.061 C6H8NO+ 2 110.06 8.4
117.0567 H11N3O2S+ 2 117.0566 0.81
117.0691 C9H9+ 1 117.0699 -6.79
118.0652 C8H8N+ 2 118.0651 1.04
120.0562 C6H6N3+ 3 120.0556 4.75
130.0641 CH12N3O2S+ 3 130.0645 -2.56
132.0443 C8H6NO+ 1 132.0444 -0.59
132.0793 C9H10N+ 2 132.0808 -11
133.0511 C8H7NO+ 1 133.0522 -8.09
134.0593 C8H8NO+ 1 134.06 -5.87
135.062 C7[13]CH8NO+ 1 135.0639 -14.68
143.0724 C10H9N+ 2 143.073 -3.52
144.0801 C10H10N+ 2 144.0808 -4.69
145.0643 C10H9O+ 3 145.0648 -3.71
145.0835 C9[13]CH10N+ 1 145.0847 -8.31
146.0592 C9H8NO+ 1 146.06 -6.08
147.0625 C8[13]CH8NO+ 1 147.0639 -9.8
154.0648 C11H8N+ 4 154.0651 -1.98
155.0595 C10H7N2+ 1 155.0604 -5.4
156.0106 C6H6NO2S+ 2 156.0114 -4.86
157.0095 C10H5S+ 2 157.0106 -7.02
158.007 C6H6NO2[34]S+ 1 158.0077 -4.44
159.0021 C8H3N2S+ 1 159.0011 5.88
160.0756 C10H10NO+ 1 160.0757 -0.29
167.0598 C11H7N2+ 2 167.0604 -3.41
168.0679 C11H8N2+ 2 168.0682 -1.92
169.0741 C11H9N2+ 1 169.076 -11.18
171.0666 C11H9NO+ 1 171.0679 -7.12
172.0751 C11H10NO+ 1 172.0757 -3.26
173.0784 C10[13]CH10NO+ 1 173.0796 -6.68
183.0791 C11H9N3+ 1 183.0791 0.23
184.0864 C11H10N3+ 1 184.0869 -2.62
185.0894 C10[13]CH10N3+ 1 185.0908 -7.95
186.1024 C11H12N3+ 1 186.1026 -1.1
250.0648 C11H12N3O2S+ 1 250.0645 1.2
251.0678 C10[13]CH12N3O2S+ 1 251.0684 -2.25
252.0618 C11H12N3O2[34]S+ 1 252.0608 3.96
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0379 688 5
55.0172 752 5
56.0491 18520 137
57.0521 952 7
58.0646 11264 83
60.0797 1104 8
65.0382 6064 44
67.0414 1216 9
68.049 16260 120
69.033 1052 7
72.0804 38776 287
73.0835 1388 10
74.0598 35476 263
75.0638 1328 9
78.0337 1432 10
79.0178 2576 19
82.029 712 5
86.096 2488 18
92.05 25324 187
93.0448 2068 15
93.0573 5616 41
94.053 5920 43
94.0652 844 6
95.061 43248 320
96.0448 2244 16
96.0642 1704 12
98.0971 10736 79
99.1014 724 5
108.0458 28504 211
109.0491 2500 18
110.061 4676 34
117.0567 1088 8
117.0691 1556 11
118.0652 5164 38
120.0562 2636 19
130.0641 3044 22
132.0443 2976 22
132.0793 1124 8
133.0511 1528 11
134.0593 27496 203
135.062 2880 21
143.0724 1256 9
144.0801 28616 212
145.0643 756 5
145.0835 3000 22
146.0592 36532 270
147.0625 3520 26
154.0648 880 6
155.0595 956 7
156.0106 134696 999
157.0095 11428 84
158.007 7508 55
159.0021 752 5
160.0756 3908 28
167.0598 1824 13
168.0679 920 6
169.0741 984 7
171.0666 688 5
172.0751 64852 480
173.0784 7996 59
183.0791 932 6
184.0864 98964 733
185.0894 10040 74
186.1024 1992 14
250.0648 73740 546
251.0678 8744 64
252.0618 2212 16
//
