ACCESSION: MSBNK-BAFG-CSL2311095861
RECORD_TITLE: Saluamine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00bi-6900000000-dd795a5394805277791a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0067 0.5 111
  78.0376 0.7 155
  85.9837 0.4 88
  89.0282 3.9 865
  90.0355 1.7 377
  96.9838 1.7 377
  97.9928 0.7 155
  99.9926 0.5 111
  106.0554 0.6 133
  114.0108 1.1 244
  123.9949 3.1 688
  125.0019 4.5 999
  152.9955 0.8 177
  154.9967 1.5 333
  155.9857 2.1 466
//