ACCESSION: MSBNK-BAFG-CSL23111014959
RECORD_TITLE: (Ethoxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 50 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$NAME: (Ethoxycarbonylmethyl)triphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₂H₂₂O₂P⁺
CH$EXACT_MASS: 349.1352
CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1
CH$LINK: CAS 1530-45-6
CH$LINK: INCHIKEY BDBCCQWLFKVQRT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 349.1352
MS$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$SPLASH: splash10-0irr-0697000000-4e4fb62ddea9ff994f87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  107.0011 107.2 110
  108.0091 477.6 493
  183.034 690.3 712
  184.0417 173.4 179
  185.0496 176.2 181
  201.0447 263 271
  261.0815 782.7 808
  262.0893 770.7 795
  275.0968 169.1 174
  277.1123 210.6 217
  303.0922 889.8 918
  321.1031 967.5 999
//