ACCESSION: MSBNK-BAFG-CSL23111012299
RECORD_TITLE: (3-Benzyloxypropyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 50 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$NAME: (3-Benzyloxypropyl)triphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₈H₂₈OP⁺
CH$EXACT_MASS: 411.1872
CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1
CH$LINK: CAS 54314-85-1
CH$LINK: INCHIKEY DHCHUVTYDKANGV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 9.728 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 411.1872
MS$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$SPLASH: splash10-03di-1294700000-e342fc18e541d701dd13
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0527 180 201
  108.011 91 101
  183.0362 114.8 128
  184.0438 67.4 75
  185.0513 50.4 56
  261.0834 208.7 233
  262.0908 640.6 715
  263.0985 62.8 70
  275.099 77.9 87
  289.1146 46.5 51
  303.1307 141.5 158
  319.1248 332.9 372
  321.1407 63 70
  411.1871 893.9 999
//