ACCESSION: MSBNK-BAFG-CSL23111012272
RECORD_TITLE: Cyclopropyldiphenylsulfonium; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udr-8900000000-41717e3beafd1e4a3293
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.0234 2.4 155
  49.0075 1.3 84
  50.0153 7.2 467
  51.0233 15.2 986
  63.0226 1.8 116
  65.0381 3.7 240
  68.9786 4.7 304
  74.0135 1.2 77
  75.0217 1.2 77
  76.0301 0.9 58
  77.0377 7 454
  87.0199 0.9 58
  89.0372 4.8 311
  91.0526 1.8 116
  102.0467 1.3 84
  113.0362 1.9 123
  114.0439 1.1 71
  115.0527 7.4 480
  126.0454 2.8 181
  134.018 2.1 136
  138.0448 0.8 51
  139.0538 15.4 999
  150.0459 2.9 188
  151.0537 6 389
  152.0616 9 583
  183.0261 1.5 97
  184.0351 3.7 240
//