ACCESSION: MSBNK-BAFG-CSL23111014711
RECORD_TITLE: (Benzyloxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 120 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$NAME: (Benzyloxycarbonylmethyl)triphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₇H₂₄O₂P⁺
CH$EXACT_MASS: 411.1508
CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1
CH$LINK: CAS 78385-36-1
CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 9.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 411.1508
MS$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$SPLASH: splash10-053r-2940000000-069d371f939a17fd1e81
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.0221 26 53
  65.0365 147.8 303
  91.0509 136.1 279
  115.0507 50.6 103
  139.0512 50.9 104
  152.0598 254.1 521
  157.0175 123.7 253
  181.0181 55.7 114
  183.0339 487 999
  215.0832 28 57
  226.0753 83.5 171
  228.0915 37.7 77
  233.0486 26.8 54
  257.0493 214.2 439
  259.065 74.7 153
//