ACCESSION: MSBNK-BAFG-CSL23111016827
RECORD_TITLE: Bis(2,4,4-trimethylpentyl)phosphinic acid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-06vl-9000000000-991cb790ce217100cf21
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  37.0066 2.1 35
  38.0018 1 16
  38.0145 1.6 26
  39.0224 13.5 226
  41.0383 30.5 512
  43.0539 7.7 129
  44.9882 1.3 21
  46.9675 19.1 320
  47.9752 1.2 20
  48.9829 1.5 25
  53.0123 0.7 11
  53.0387 0.8 13
  55.0536 9.2 154
  56.988 0.7 11
  57.0694 36.5 612
  59.0044 0.9 15
  60.9828 1 16
  62.9988 15.2 255
  64.978 27.2 456
  69.069 6.1 102
  71.004 0.9 15
  71.0847 0.6 10
  73.0191 2.2 36
  76.0071 1.5 25
  77.014 7.4 124
  78.9937 59.5 999
  80.0014 13.2 221
  81.0088 2.4 40
  83.0029 0.9 15
  85.0194 3 50
  87.0354 2.6 43
  89.0144 4.4 73
  94.0171 19.4 325
  97.0042 1.7 28
  103.03 3.1 52
  105.0474 0.9 15
  107.0245 4.5 75
  117.0451 0.8 13
  121.0405 2.4 40
  135.0538 1 16
  145.0771 1.2 20
  163.0883 1.3 21
//