ACCESSION: MSBNK-BAFG-CSL23111016832
RECORD_TITLE: Bis(2,4,4-trimethylpentyl)phosphinic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4l-9100000000-ebfedfae1311ed8189c0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  37.0067 1.3 13
  38.0021 1.2 12
  38.0144 1.9 19
  39.0225 11 115
  41.0384 36 377
  43.0539 12.9 135
  44.988 1.1 11
  46.9675 9.5 99
  48.9832 1.1 11
  55.0536 13.8 144
  57.0696 95.3 999
  62.9989 21.6 226
  64.9781 21 220
  69.0693 19.3 202
  71.0848 3 31
  73.0196 4.3 45
  76.0065 1.2 12
  77.0143 8 83
  78.9936 46.1 483
  80.0017 22.6 236
  81.0091 4 41
  83.0847 1.2 12
  85.0193 2.7 28
  87.0354 9 94
  89.0143 5.1 53
  94.0172 37.7 395
  97.0047 1.5 15
  97.0994 1.9 19
  101.0508 1.1 11
  103.0297 4.2 44
  105.046 5.4 56
  107.0248 10.4 109
  111.1175 1 10
  117.0452 1.2 12
  119.0614 3.2 33
  121.0402 8.6 90
  123.057 3.4 35
  135.056 3.1 32
  137.0712 1.8 18
  145.0758 1.5 15
  147.0919 1 10
  159.0916 1.1 11
  161.1091 1.2 12
  163.0864 5 52
  177.1037 2 20
  179.1204 2.7 28
  219.1484 1 10
  235.182 1.9 19
  291.2476 1.1 11
//