ACCESSION: MSBNK-BAFG-CSL23111016838
RECORD_TITLE: Bis(2,4,4-trimethylpentyl)phosphinic acid; LC-ESI-QTOF; MS2; 90 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$NAME: Bis(2,4,4-trimethylpentyl)phosphinic acid
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₆H₃₅O₂P
CH$EXACT_MASS: 290.2375
CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O
CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)
CH$LINK: CAS 83411-71-6
CH$LINK: INCHIKEY QUXFOKCUIZCKGS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.45 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 291.2448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01ta-9000000000-0821f4a7050f8fcbfb31
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  37.007 2.9 54
  38.0023 1.4 26
  38.0148 2.9 54
  39.0225 18.5 348
  40.005 0.6 11
  41.0382 25.2 474
  43.0537 4.4 82
  43.9807 0.7 13
  44.9881 2.3 43
  45.9959 0.7 13
  46.9675 38.2 718
  47.0047 0.6 11
  47.9753 1.4 26
  48.983 3.1 58
  53.0131 0.6 11
  53.0382 0.7 13
  55.0541 5.3 99
  56.9883 1.3 24
  57.0692 9.1 171
  59.0034 0.6 11
  60.9829 3.2 60
  62.9984 8.1 152
  64.978 29.2 549
  69.0691 0.7 13
  71.0025 0.5 9
  73.019 1 18
  76.0057 1.5 28
  77.0139 3.6 67
  78.9935 53.1 999
  80.0017 4.1 77
  81.0084 0.5 9
  83.0032 1 18
  85.0189 1.6 30
  89.0145 1.8 33
  94.0171 3.3 62
  97.0044 0.9 16
  103.0295 1 18
  107.0245 0.8 15
//