ACCESSION: MSBNK-BAFG-CSL23111012554
RECORD_TITLE: Butylphosphonic acid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0bt9-9200000000-4d0138f6b9c9fa8651d5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  37.0075 0.1 21
  38.0139 0.2 43
  39.0228 1.3 282
  41.0388 3 651
  42.0349 0.1 21
  46.9691 0.3 65
  53.0371 0.1 21
  55.0544 4.6 999
  57.0699 3.7 803
  60.9889 0.2 43
  64.9786 4.4 955
  66.9941 0.3 65
  80.9742 0.2 43
  81.9836 0.3 65
  82.9897 1.1 238
  85.0188 0.3 65
  86.9989 0.1 21
  93.0103 0.5 108
  95.9984 0.4 86
  103.0321 0.1 21
  111.019 0.2 43
  111.0259 0.1 21
  120.9517 0.7 152
  121.0411 3.4 738
  123.0197 0.2 43
  139.0495 0.8 173
//