MassBank Record: MSBNK-BAFG-CSL23111011470
ACCESSION: MSBNK-BAFG-CSL23111011470
RECORD_TITLE: 4-Nitrobenzyltriphenylphosphonium; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0zgi-0900000000-94af6de95c5032b216a9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
80.9872 12.1 68
89.0367 31.6 178
107.003 118.3 669
115.0529 52.2 295
126.0447 12.8 72
133.0189 13.8 78
139.0536 43.1 244
151.0535 33.9 191
152.0614 176.4 999
157.0197 90.9 514
181.0196 37.4 211
183.0355 91 515
//