ACCESSION: MSBNK-Athens_Univ-AU102001
RECORD_TITLE: Sulfapyridine; LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.7 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 1020
CH$NAME: Sulfapyridine
CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11N3O2S
CH$EXACT_MASS: 249.0572
CH$SMILES: c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N
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$LINK: PUBCHEM
CID:5336
CH$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 3.9 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$FOCUSED_ION: BASE_PEAK 250.0657
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0a59-4920000000-ddd28eca3499faaddfb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0383 C4H5+ 1 53.0386 -5.03
55.0175 C3H3O+ 2 55.0178 -5.29
65.0381 C5H5+ 1 65.0386 -7.02
67.0411 C4H5N+ 1 67.0417 -7.77
68.049 C4H6N+ 1 68.0495 -7.58
69.033 C4H5O+ 2 69.0335 -7.69
78.0333 C5H4N+ 1 78.0338 -6.86
79.0176 C5H3O+ 3 79.0178 -2.8
80.0494 C5H6N+ 1 80.0495 -1.07
82.0285 C4H4NO+ 1 82.0287 -2.93
92.0497 C6H6N+ 2 92.0495 2.22
93.0447 C5H5N2+ 2 93.0447 -0.59
93.0569 C6H7N+ 2 93.0573 -4.74
94.0527 C5H6N2+ 2 94.0525 1.71
95.0609 C5H7N2+ 2 95.0604 5.84
96.0445 C5H6NO+ 2 96.0444 1.25
96.0643 H8N4O2+ 2 96.0642 1.07
108.0464 C3H10NOS+ 2 108.0478 -12.78
109.0486 C6H7NO+ 1 109.0522 -33.61
110.061 C6H8NO+ 2 110.06 8.9
120.056 C6H6N3+ 4 120.0556 2.89
121.0577 C4H11NOS+ 1 121.0556 17.13
156.0117 C6H6NO2S+ 2 156.0114 2.27
157.0106 C10H5S+ 3 157.0106 -0.18
158.0081 C9H4NS+ 3 158.0059 14.07
167.0614 C11H7N2+ 2 167.0604 5.9
168.0676 C11H8N2+ 2 168.0682 -3.75
169.0744 C11H9N2+ 1 169.076 -9.49
183.0791 C11H9N3+ 1 183.0791 -0.21
184.0876 C11H10N3+ 1 184.0869 3.84
185.0907 C11H11N3+ 1 185.0947 -22.14
186.1027 C11H12N3+ 1 186.1026 0.95
250.0658 C11H12N3O2S+ 1 250.0645 5.38
251.069 C10H11N4O2S+ 1 251.0597 36.95
252.0629 C10H12N4O2S+ 3 252.0675 -18.36
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0383 904 6
55.0175 720 5
65.0381 10548 80
67.0411 1816 13
68.049 18332 139
69.033 2000 15
78.0333 2524 19
79.0176 2700 20
80.0494 1540 11
82.0285 700 5
92.0497 34764 264
93.0447 2436 18
93.0569 8536 65
94.0527 8732 66
95.0609 62072 472
96.0445 3124 23
96.0643 3348 25
108.0464 44060 335
109.0486 3716 28
110.061 8820 67
120.056 4376 33
121.0577 724 5
156.0117 131104 999
157.0106 20360 155
158.0081 7108 54
167.0614 1996 15
168.0676 708 5
169.0744 936 7
183.0791 780 5
184.0876 100484 765
185.0907 10084 76
186.1027 3384 25
250.0658 84520 644
251.069 10320 78
252.0629 3424 26
//
