ACCESSION: MSBNK-BAFG-CSL23111011464
RECORD_TITLE: 4-Nitrobenzyltriphenylphosphonium; 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$NAME: 4-Nitrobenzyltriphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₅H₂₁NO₂P⁺
CH$EXACT_MASS: 398.1304
CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1
CH$LINK: CAS 1530-42-3
CH$LINK: INCHIKEY ZFMVEZFICPFPQL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 8.524 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 398.1304
MS$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$SPLASH: splash10-0pc0-0900000000-f6fb3e3b2070b3dc8e62
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  89.0368 34.2 156
  107.0033 145.8 666
  115.0532 53.7 245
  133.0189 17.7 80
  139.0536 43.7 199
  151.0541 28.2 128
  152.0618 218.5 999
  157.0199 103.3 472
  165.0709 13.4 61
  181.0209 33.2 151
  183.0358 202.3 924
//