ACCESSION: MSBNK-Eawag-EA023410
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0a4i-3900000000-3221fbcec55c511e58a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.05
67.0418 C4H5N+ 1 67.0417 1.93
68.0495 C4H6N+ 1 68.0495 -0.08
78.0339 C5H4N+ 1 78.0338 1.47
79.0177 C5H3O+ 1 79.0178 -2.04
80.0495 C5H6N+ 1 80.0495 0.68
92.0495 C6H6N+ 1 92.0495 0.26
93.0446 C5H5N2+ 1 93.0447 -1.02
93.0573 C6H7N+ 1 93.0573 0.21
94.0526 C5H6N2+ 1 94.0525 0.11
94.0649 C6H8N+ 1 94.0651 -1.87
95.0604 C5H7N2+ 1 95.0604 0.48
96.0443 C5H6NO+ 1 96.0444 -0.42
108.0444 C6H6NO+ 1 108.0444 0.46
110.0599 C6H8NO+ 1 110.06 -1.09
120.0556 C6H6N3+ 1 120.0556 0.05
156.0114 C6H6NO2S+ 1 156.0114 0.41
157.0066 C5H5N2O2S+ 1 157.0066 -0.16
169.0766 C11H9N2+ 1 169.076 3.23
184.087 C11H10N3+ 1 184.0869 0.31
186.1026 C11H12N3+ 1 186.1026 -0.07
250.0641 C11H12N3O2S+ 1 250.0645 -1.5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0386 24346 48
67.0418 2701.4 5
68.0495 23872.1 47
78.0339 3563.7 7
79.0177 3231 6
80.0495 2548.4 5
92.0495 185289.7 366
93.0446 4797 9
93.0573 16515 32
94.0526 29116.2 57
94.0649 2980.2 5
95.0604 193909.1 383
96.0443 5621.3 11
108.0444 384718.6 760
110.0599 2476.7 4
120.0556 2427.1 4
156.0114 505382.7 999
157.0066 58176.4 114
169.0766 4375.8 8
184.087 324624.2 641
186.1026 7524.7 14
250.0641 112790.2 222
//
