ACCESSION: MSBNK-BAFG-CSL23111012551
RECORD_TITLE: Butylphosphonic 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$NAME: Butylphosphonic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₄H₁₁O₃P
CH$EXACT_MASS: 138.0446
CH$SMILES: CCCCP(=O)(O)O
CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)
CH$LINK: CAS 3321-64-0
CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 4.77 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 139.0519
MS$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$SPLASH: splash10-0bti-9100000000-008ced3de0362369eb7d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  37.0062 0.1 55
  38.0158 0.1 55
  39.0229 1.1 610
  41.0386 1.1 610
  46.9682 0.7 388
  55.0541 1.5 832
  57.0693 1 555
  60.9857 0.2 111
  62.9566 0.1 55
  64.9786 1.8 999
  66.9935 0.1 55
  77.988 0.2 111
  78.9954 0.1 55
  80.9721 0.2 111
  81.9812 0.1 55
  82.9867 0.1 55
  82.9946 0.1 55
  95.9982 0.2 111
  105.0103 0.1 55
  120.9505 0.2 111
  121.0407 0.8 444
  139.0556 0.5 277
//