ACCESSION: MSBNK-BAFG-CSL2311095868
RECORD_TITLE: Saluamine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-1960000000-0c0ce6b2bb9d6580dc9f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  78.0382 0.5 26
  87.0009 0.5 26
  89.0268 1.2 64
  90.0367 0.4 21
  96.9862 0.8 42
  105.0456 0.5 26
  106.0522 0.7 37
  114.0127 1.6 85
  123.9951 4.5 240
  125.0029 3.1 165
  130.0083 0.6 32
  134.0465 1.5 80
  139.9887 0.7 37
  142.0038 0.8 42
  151.9883 2.2 117
  152.9969 2.8 149
  155.0001 3 160
  155.9827 4.1 219
  157.0139 1.8 96
  158.0004 1.3 69
  196.9995 0.6 32
  204.9831 1.3 69
  204.9979 0.4 21
  232.9792 18.7 999
//