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MassBank Record: MSBNK-UFZ-WANA017813D9F1PH

Sulfapyridine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-WANA017813D9F1PH
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 1.658 min

MS$FOCUSED_ION: BASE_PEAK 291.1463
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4474248.5
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$SPLASH: splash10-0a4i-5900000000-3855f0bbdafbdb4d19ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.51
  67.0415 C4H5N+ 1 67.0417 -1.98
  92.0496 C6H6N+ 1 92.0495 1.21
  93.0448 C5H5N2+ 1 93.0447 0.9
  93.0574 C6H7N+ 1 93.0573 0.78
  94.0527 C5H6N2+ 1 94.0525 1.12
  94.0652 C6H8N+ 1 94.0651 0.27
  95.0604 C5H7N2+ 1 95.0604 0.77
  108.0445 C6H6NO+ 1 108.0444 0.88
  110.0601 C6H8NO+ 1 110.06 0.17
  120.0557 C6H6N3+ 1 120.0556 1.01
  156.0116 C6H6NO2S+ 1 156.0114 1.21
  157.0067 C5H5N2O2S+ 1 157.0066 0.44
  169.0765 C11H9N2+ 1 169.076 2.69
  184.0871 C11H10N3+ 1 184.0869 1.09
  186.1027 C11H12N3+ 1 186.1026 0.94
  250.0647 C11H12N3O2S+ 1 250.0645 0.98
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0385 43728.1 41
  67.0415 1497.3 1
  92.0496 700486.9 670
  93.0448 18772.3 17
  93.0574 58069.2 55
  94.0527 77532.7 74
  94.0652 4055.4 3
  95.0604 502483.1 481
  108.0445 777268.2 744
  110.0601 18057.1 17
  120.0557 17931.2 17
  156.0116 1042974.9 999
  157.0067 95043.4 91
  169.0765 5453.8 5
  184.0871 523371.4 501
  186.1027 12490.2 11
  250.0647 91618.1 87
//

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