ACCESSION: MSBNK-BAFG-CSL23111012294
RECORD_TITLE: (3-Benzyloxypropyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03e9-2792000000-eb02c0b35fedca0b33b2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0525 271 580
  107.0028 46.5 99
  108.011 228.8 489
  183.0355 421.5 902
  184.0435 84.8 181
  185.0512 84.1 180
  261.0827 410.2 878
  262.0907 466.5 999
  263.0987 37.4 80
  275.0987 121.2 259
  289.1146 52.8 113
  303.1298 51.8 110
  319.1245 180.1 385
  321.1418 61.8 132
  411.1874 93.4 200
//