ACCESSION: MSBNK-BAFG-CSL23111014723
RECORD_TITLE: (Benzyloxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-100r-2930000000-1d58a942d0885a4a9d26
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.0221 37.8 177
  63.0206 16.3 76
  65.0364 97.3 456
  89.0349 16.3 76
  91.0502 45.1 211
  107.0007 33.2 155
  115.0507 51.2 240
  126.0431 17.1 80
  133.0165 13.9 65
  139.0512 50.7 237
  150.0435 13.2 61
  151.0515 42 197
  152.0597 212.9 999
  157.0175 110.5 518
  181.0175 55.7 261
  183.0334 103.9 487
  202.0758 15 70
  213.0669 16.3 76
  224.0604 14.2 66
  225.0667 15.5 72
  226.0754 91.3 428
  231.0337 13.6 63
  255.0343 27.1 127
  257.049 94 441
//