ACCESSION: MSBNK-BAFG-CSL23111016833
RECORD_TITLE: Bis(2,4,4-trimethylpentyl)phosphinic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01tc-9000000000-65a9363487b233b9cddb
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  37.0065 2.1 31
  38.0018 1.4 21
  38.0146 2.3 34
  39.0225 18.9 286
  41.0383 30.9 467
  43.0536 6.6 99
  44.9881 2.6 39
  46.9675 28.3 428
  47.9754 1.7 25
  48.983 2.1 31
  55.0536 6.7 101
  56.9884 1.3 19
  57.0692 20.1 304
  59.0033 1.2 18
  60.9829 1.7 25
  62.9984 12.2 184
  64.9781 33.6 508
  69.069 2.4 36
  71.0042 0.8 12
  73.0196 1.5 22
  76.0072 1.8 27
  77.0143 6.9 104
  78.9939 66 999
  80.0015 7.5 113
  81.0087 1.3 19
  83.0031 1 15
  85.0194 2.6 39
  87.0345 1.3 19
  89.0139 3.9 59
  94.0169 9.6 145
  97.0042 1.7 25
  103.0303 2.2 33
  107.0246 3.1 46
  121.0396 1.2 18
//