ACCESSION: MSBNK-BAFG-CSL23111016828
RECORD_TITLE: Bis(2,4,4-trimethylpentyl)phosphinic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0006-1190000000-361a4d40c57ce18eefa6
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.0381 16.1 13
  55.0538 13.9 11
  57.0697 209.4 170
  62.9987 14.6 11
  69.0694 64.9 52
  71.085 19.1 15
  80.0012 15 12
  87.0351 17.4 14
  94.0172 31.9 25
  97.1005 15.2 12
  105.0459 75.9 61
  111.1163 26.7 21
  121.0406 37.4 30
  123.0562 13.2 10
  135.0562 25.3 20
  161.1088 51 41
  163.088 23.6 19
  177.1034 29.4 23
  179.1192 87.8 71
  193.1348 19.1 15
  203.1555 35.6 28
  217.1718 151.7 123
  219.1515 26.5 21
  221.1666 31.6 25
  231.1882 15.7 12
  235.1826 369.6 300
  257.2029 18.8 15
  273.235 70.7 57
  275.214 23.9 19
  291.2458 1228.3 999
//