ACCESSION: MSBNK-BAFG-CSL23111012260
RECORD_TITLE: Cyclopropyldiphenylsulfonium; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0udi-5900000000-27bc3456720cdc31399a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0231 2.4 105
  50.0151 6.4 281
  51.023 20 880
  63.0226 1.8 79
  65.0377 5 220
  68.9788 4.4 193
  77.0373 12.1 532
  89.0367 4.1 180
  91.053 3.1 136
  102.0441 1.8 79
  113.0379 1.2 52
  114.0454 1.3 57
  115.0525 15.4 677
  126.0452 2.9 127
  127.0525 1.5 66
  134.0156 2.7 118
  139.0528 19.7 866
  140.0602 1.4 61
  150.0446 4 176
  151.053 8.5 374
  152.0611 22.7 999
  183.0266 5 220
  184.0326 13.3 585
//