ACCESSION: MSBNK-BAFG-CSL23111010846
RECORD_TITLE: Tribenzylphosphine oxide; LC-ESI-QTOF; MS2; 40 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$NAME: Tribenzylphosphine oxide
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₁H₂₁OP
CH$EXACT_MASS: 320.133
CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
CH$LINK: CAS 4538-55-0
CH$LINK: INCHIKEY RDLZJCXTAYHYHX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 11.644 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 321.1403
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-006x-9104000000-097e8d1125970f679d37
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.047 17 53
  91.0592 317.9 999
  121.0232 5.9 18
  135.0375 3.4 10
  139.0327 5.3 16
  165.0714 6.2 19
  166.0793 14.9 46
  179.0879 3.7 11
  181.1027 23.7 74
  229.0775 8.4 26
  303.1285 4.4 13
  320.1306 5.7 17
  321.14 174.7 548
//