ACCESSION: MSBNK-Eawag-EA023406
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 234
CH$NAME: Sulfapyridine
CH$NAME: 2-Sulfapyridine
CH$NAME: 4-amino-N-(2-pyridinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11N3O2S
CH$EXACT_MASS: 249.0572
CH$SMILES: c1(S(Nc2ccccn2)(=O)=O)ccc(N)cc1
CH$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: KEGG
D02434
CH$LINK: PUBCHEM
CID:5336
CH$LINK: INCHIKEY
GECHUMIMRBOMGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5145
CH$LINK: COMPTOX
DTXSID3026067
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 250.0651
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-052f-9600000000-c2b3b96e2d3db5fc940f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
67.0416 C4H5N+ 1 67.0417 -0.31
68.0494 C4H6N+ 1 68.0495 -0.38
78.0337 C5H4N+ 1 78.0338 -1.99
79.0176 C5H3O+ 1 79.0178 -3.43
80.0494 C5H6N+ 1 80.0495 -0.69
92.0495 C6H6N+ 1 92.0495 0.16
93.0447 C5H5N2+ 1 93.0447 -0.37
93.0572 C6H7N+ 1 93.0573 -0.97
94.0525 C5H6N2+ 1 94.0525 -0.21
95.0603 C5H7N2+ 1 95.0604 -0.47
96.0445 C5H6NO+ 1 96.0444 0.73
108.0444 C6H6NO+ 1 108.0444 0
110.06 C6H8NO+ 1 110.06 -0.18
120.0554 C6H6N3+ 1 120.0556 -2.03
156.0117 C6H6NO2S+ 1 156.0114 1.82
157.0068 C5H5N2O2S+ 1 157.0066 0.8
167.0604 C11H7N2+ 1 167.0604 -0.09
168.0686 C11H8N2+ 1 168.0682 2.38
183.0793 C11H9N3+ 1 183.0791 1.26
184.0868 C11H10N3+ 1 184.0869 -0.45
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0386 185677 341
67.0416 18039.3 33
68.0494 44474.5 81
78.0337 11203.1 20
79.0176 7291.3 13
80.0494 19954.8 36
92.0495 498251.5 917
93.0447 34528.3 63
93.0572 43401.6 79
94.0525 73003.9 134
95.0603 242410.1 446
96.0445 15431.9 28
108.0444 542606.8 999
110.06 45653.7 84
120.0554 4248.7 7
156.0117 28970.1 53
157.0068 7881.4 14
167.0604 43130 79
168.0686 9533.3 17
183.0793 12277.6 22
184.0868 188106.4 346
//
