ACCESSION: MSBNK-BAFG-CSL23111012550
RECORD_TITLE: Butylphosphonic acid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01pa-9000000000-c5e36ab621fc667ea35a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  37.0071 0.3 176
  38.0156 0.2 117
  39.0229 1.7 999
  41.0385 1 587
  43.9847 0.1 58
  46.9677 1.3 763
  47.9744 0.2 117
  53.0395 0.2 117
  55.0538 0.4 235
  57.0695 0.1 58
  60.9879 0.4 235
  62.9636 0.3 176
  64.9782 1.3 763
  66.9952 0.1 58
  77.9868 0.2 117
  80.9728 0.3 176
  81.9788 0.1 58
  81.9821 0.1 58
  95.9972 0.1 58
//