MassBank Record: MSBNK-BAFG-CSL23111012559
ACCESSION: MSBNK-BAFG-CSL23111012559
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: splash10-0btl-9000000000-61863b36022a383a8a21
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
35.9998 0.1 49
37.0073 0.3 149
38.0145 0.2 99
39.0227 1.5 749
41.0382 2 999
46.9682 0.8 399
53.0399 0.2 99
55.0543 1.6 799
57.0705 0.7 349
60.9867 0.3 149
64.9781 1.8 899
66.9947 0.2 99
77.9841 0.2 99
78.9944 0.2 99
80.9724 0.3 149
81.983 0.2 99
82.9902 0.2 99
85.0171 0.1 49
86.9976 0.1 49
95.9989 0.3 149
120.9599 0.2 99
//