ACCESSION: MSBNK-BAFG-CSL23111014718
RECORD_TITLE: (Benzyloxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-053r-2940000000-246601db16540f0ed3bc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0364 151.6 224
  91.0508 181.6 268
  115.0506 38.5 56
  152.0598 195.8 289
  157.0174 91.8 135
  181.0177 46.4 68
  183.0341 675.8 999
  226.0754 61.9 91
  228.0912 64.3 95
  233.0492 34.7 51
  257.0499 210.2 310
  259.0655 168.2 248
//