MassBank Record: MSBNK-BAFG-CSL23111011465
ACCESSION: MSBNK-BAFG-CSL23111011465
RECORD_TITLE: 4-Nitrobenzyltriphenylphosphonium; 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$NAME: 4-Nitrobenzyltriphenylphosphonium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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: splash10-0zfr-1900000000-08c85acfcf5585e11e73
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
63.0224 9.4 77
79.9802 7 57
80.9877 13.8 113
89.0369 27.3 224
107.0033 87.8 721
115.0532 38.3 314
126.0452 15.4 126
131.0032 6.3 51
133.019 10.3 84
139.0536 33.9 278
150.046 9.8 80
151.054 38.9 319
152.0618 121.6 999
156.0123 6.8 55
157.0201 65.1 534
181.0198 32.5 267
183.036 37.9 311
//