ACCESSION: MSBNK-UFZ-WANA0178237762PH
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Sulfapyridine
CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11N3O2S
CH$EXACT_MASS: 249.057197592
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.683 min
MS$FOCUSED_ION: BASE_PEAK 250.0655
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8514793
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052f-9500000000-60b75ec43c862e339e03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.92
66.0338 C4H4N+ 1 66.0338 -1.14
67.0416 C4H5N+ 1 67.0417 -0.61
78.0341 C5H4N+ 1 78.0338 3.37
80.0496 C5H6N+ 1 80.0495 1.04
92.0496 C6H6N+ 1 92.0495 1.69
93.0448 C5H5N2+ 1 93.0447 0.96
93.0574 C6H7N+ 1 93.0573 1.1
94.0527 C5H6N2+ 1 94.0525 1.43
95.0605 C5H7N2+ 1 95.0604 1.17
96.0445 C5H6NO+ 1 96.0444 1.36
108.0446 C6H6NO+ 1 108.0444 1.5
110.0602 C6H8NO+ 1 110.06 1.13
120.0558 C6H6N3+ 1 120.0556 1.71
140.0171 C6H6NOS+ 1 140.0165 4.24
156.0117 C6H6NO2S+ 1 156.0114 1.91
157.007 C5H5N2O2S+ 1 157.0066 2.59
157.0763 C10H9N2+ 1 157.076 1.79
167.0607 C11H7N2+ 1 167.0604 1.88
168.0685 C11H8N2+ 1 168.0682 2.05
169.0762 C11H9N2+ 1 169.076 1.05
183.0795 C11H9N3+ 1 183.0791 2.1
184.0873 C11H10N3+ 1 184.0869 1.93
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0385 275604.9 174
66.0338 3017.9 1
67.0416 33128.2 21
78.0341 5898.5 3
80.0496 42845.9 27
92.0496 1575717 999
93.0448 64229.9 40
93.0574 93027.4 58
94.0527 155925.4 98
95.0605 536174.1 339
96.0445 11662.8 7
108.0446 1092720.2 692
110.0602 133674 84
120.0558 28635.2 18
140.0171 2996.2 1
156.0117 53664.3 34
157.007 11945.3 7
157.0763 9291 5
167.0607 74285.9 47
168.0685 17136.9 10
169.0762 5911.4 3
183.0795 26106.7 16
184.0873 291053.4 184
//
