MassBank Record: MSBNK-BAFG-CSL23111012266
ACCESSION: MSBNK-BAFG-CSL23111012266
RECORD_TITLE: Cyclopropyldiphenylsulfonium; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0uyi-3900000000-74ebd893aa23a2ed58f7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
50.0152 4.1 92
51.0232 19.5 437
65.0382 6.8 152
68.9792 4.5 101
77.0378 21.6 484
89.0369 4.2 94
91.0523 3.8 85
115.0536 21.5 482
126.0453 2.7 60
127.0544 2.6 58
134.0164 2.7 60
139.0535 19.9 446
140.0606 2.4 53
141.0685 3.3 74
150.0453 2.5 56
151.0532 6 134
152.0621 35.9 805
183.0274 8.6 193
184.0344 44.5 999
//