ACCESSION: MSBNK-BAFG-CSL23111012267
RECORD_TITLE: Cyclopropyldiphenylsulfonium; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
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$NAME: Cyclopropyldiphenylsulfonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₅H₁₅S⁺
CH$EXACT_MASS: 227.0889
CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1
CH$LINK: CAS 33462-81-6
CH$LINK: INCHIKEY VLBAODADJZKAEV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.55 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 227.0889
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-9100000000-ab15de1c5bc25ba8a422
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  37.0075 1.1 94
  38.0162 0.9 77
  39.0233 2.5 215
  49.0077 1.3 111
  50.0153 11.6 999
  51.0229 11 947
  61.0068 0.9 77
  62.0147 1.9 163
  63.0227 3.7 318
  65.0381 1.2 103
  68.978 3.5 301
  74.0143 3 258
  75.0215 1.3 111
  77.0373 1.4 120
  86.0138 1.3 111
  87.0205 1.2 103
  89.0375 2.3 198
  98.013 1.1 94
  113.0397 0.7 60
  115.0535 0.8 68
  126.0445 0.6 51
  139.0527 2.3 198
  150.0476 1.3 111
  151.0579 0.7 60
//