ACCESSION: MSBNK-BAFG-CSL23111014716
RECORD_TITLE: (Benzyloxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-100r-2930000000-5e0bbfd4d477bdd50a3b
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.022 37.4 250
  63.0208 18.4 123
  65.0363 71.5 478
  89.0349 21.7 145
  91.0502 24.5 163
  107.0004 31.6 211
  115.0505 39.4 263
  126.0424 18.9 126
  133.0163 9.1 60
  139.0511 41.4 277
  150.043 18.4 123
  151.0512 47.5 317
  152.0594 149.3 999
  157.0174 83 555
  181.0174 58.1 388
  183.0332 45.2 302
  202.0754 9.5 63
  213.0671 15.8 105
  224.0593 18.4 123
  225.0659 15.4 103
  226.0752 70.5 471
  231.0322 10.6 70
  255.0333 29.4 196
  257.0489 49.5 331
//