ACCESSION: MSBNK-BAFG-CSL2311095869
RECORD_TITLE: Saluamine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Saluamine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₇H₇ClN₂O₄S
CH$EXACT_MASS: 249.9815
CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O
CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
CH$LINK: CAS 3086-91-7
CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.713 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 250.9888
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0adi-2900000000-551171a8671e38496584
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  78.0355 0.5 70
  86.9999 0.4 56
  89.0273 3.4 478
  90.0362 1.8 253
  96.9849 0.7 98
  96.993 0.5 70
  97.9916 0.5 70
  99.9948 1 140
  101.0019 0.9 126
  106.0507 1.2 168
  114.011 2.3 323
  123.9943 7.1 999
  125.0014 6.2 872
  130.0043 0.7 98
  134.0452 0.7 98
  139.9913 0.9 126
  142.009 0.5 70
  151.9917 1.2 168
  152.9958 3 422
  155.0005 3.5 492
  155.9841 6.9 970
  157.0138 0.8 112
  158.0005 0.5 70
  167.9864 0.4 56
  232.9777 0.8 112
//