ACCESSION: MSBNK-BAFG-CSL23111016837
RECORD_TITLE: Bis(2,4,4-trimethylpentyl)phosphinic acid; 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$NAME: Bis(2,4,4-trimethylpentyl)phosphinic acid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0a4l-9330000000-6370c55c5a62e73009b4
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  39.0225 10.2 39
  41.0383 38.1 149
  43.054 20.3 79
  46.9674 3.9 15
  55.0538 23.3 91
  57.0697 255.3 999
  62.999 27.2 106
  64.9781 15.4 60
  69.0695 66.6 260
  71.0847 16.4 64
  73.0195 7.6 29
  77.0142 6.5 25
  78.9937 21.2 82
  80.0015 34.4 134
  81.009 6.1 23
  83.0848 4.8 18
  87.0351 24.6 96
  94.0174 66.9 261
  97.1004 8.2 32
  101.0506 3.5 13
  103.0301 3.6 14
  105.0459 47.6 186
  107.025 13.7 53
  111.1159 10.6 41
  119.0614 9 35
  121.0407 30.8 120
  123.0563 13.4 52
  135.0568 18.4 71
  137.0714 11.4 44
  145.0761 5.3 20
  147.093 7.8 30
  159.0923 3.4 13
  161.109 25.6 100
  163.0884 21.6 84
  177.1037 12.5 48
  179.1189 37 144
  193.1351 10.3 40
  203.1558 10 39
  217.1716 33.9 132
  219.1512 9.6 37
  221.1656 9.4 36
  231.187 2.8 10
  235.1826 73.6 287
  257.203 4.7 18
  273.2347 9.2 35
  275.214 3.7 14
  291.2463 85.4 334
//