ACCESSION: MSBNK-UFZ-UF408801
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4088

CH$NAME: Sulfapyridine
CH$NAME: 4-Amino-N-pyridin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₃O₂S
CH$EXACT_MASS: 249.0572
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.653 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0a4l-5900000000-c36697c8e5b4522ccfc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 1 92.0495 0.67
  93.0444 C5H5N2+ 1 93.0447 -3.57
  93.0574 C6H7N+ 1 93.0573 1.24
  94.0525 C5H6N2+ 1 94.0525 -0.19
  95.0604 C5H7N2+ 1 95.0604 0.63
  108.0445 C6H6NO+ 1 108.0444 0.61
  110.0602 C6H8NO+ 1 110.06 1.58
  156.0116 C6H6NO2S+ 1 156.0114 1.54
  157.0068 C5H5N2O2S+ 1 157.0066 1.41
  184.0872 C11H10N3+ 1 184.0869 1.43
  250.065 C11H12N3O2S+ 1 250.0645 2.08
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  92.0495 72510.2 804
  93.0444 2184.1 24
  93.0574 5509.2 61
  94.0525 6535.4 72
  95.0604 38648.5 429
  108.0445 89989.5 999
  110.0602 2375.2 26
  156.0116 53309.9 591
  157.0068 7437.2 82
  184.0872 42965.6 476
  250.065 3185.7 35
//