ACCESSION: MSBNK-Eawag-EA023412
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-052f-9600000000-cb7f712bbbba5e75ed73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
67.0417 C4H5N+ 1 67.0417 -0.01
68.0495 C4H6N+ 1 68.0495 -0.23
78.0338 C5H4N+ 1 78.0338 -0.58
79.0178 C5H3O+ 1 79.0178 -1.03
80.0495 C5H6N+ 1 80.0495 -0.2
92.0495 C6H6N+ 1 92.0495 0.26
93.0447 C5H5N2+ 1 93.0447 -0.26
93.0573 C6H7N+ 1 93.0573 -0.33
94.0525 C5H6N2+ 1 94.0525 -0.21
95.0604 C5H7N2+ 1 95.0604 0.06
96.0444 C5H6NO+ 1 96.0444 0
108.0444 C6H6NO+ 1 108.0444 0.18
110.06 C6H8NO+ 1 110.06 -0.18
120.0554 C6H6N3+ 1 120.0556 -1.61
156.0113 C6H6NO2S+ 1 156.0114 -0.23
157.0071 C5H5N2O2S+ 1 157.0066 3.28
157.0761 C10H9N2+ 1 157.076 0.29
167.0602 C11H7N2+ 1 167.0604 -0.75
168.0679 C11H8N2+ 1 168.0682 -2.02
183.0791 C11H9N3+ 1 183.0791 0.12
184.0869 C11H10N3+ 1 184.0869 -0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0386 107536.1 316
67.0417 9799 28
68.0495 27490 80
78.0338 5601.9 16
79.0178 3847.3 11
80.0495 10611.1 31
92.0495 305362 897
93.0447 16507.4 48
93.0573 26589.3 78
94.0525 40286.8 118
95.0604 148527.4 436
96.0444 9120.9 26
108.0444 339895.6 999
110.06 26879.4 79
120.0554 1867.2 5
156.0113 18246.8 53
157.0071 3020.1 8
157.0761 3715.7 10
167.0602 20457.1 60
168.0679 3512.8 10
183.0791 4452.9 13
184.0869 100960.8 296
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