ACCESSION: MSBNK-BAFG-CSL23111012271
RECORD_TITLE: Cyclopropyldiphenylsulfonium; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udi-9500000000-88e60100f55edc3443b3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  38.0159 0.9 59
  39.0235 2.5 164
  49.0071 1.4 92
  50.0156 9.3 611
  51.0234 15.2 999
  62.0147 1.3 85
  63.0229 2.5 164
  65.0383 3.3 216
  68.9792 3.7 243
  74.0147 2 131
  75.0221 1.3 85
  76.0308 1.6 105
  77.038 4.9 322
  87.0211 1.1 72
  89.037 5.1 335
  91.0528 1.2 78
  102.0452 0.9 59
  113.0372 1.9 124
  114.0447 1 65
  115.0523 3.8 249
  126.0459 2.4 157
  134.0172 1 65
  138.0453 0.9 59
  139.0536 10.4 683
  150.0458 3.6 236
  151.0549 3.2 210
  152.0608 3.8 249
//