MassBank Record: MSBNK-BAFG-CSL23111012556
ACCESSION: MSBNK-BAFG-CSL23111012556
RECORD_TITLE: Butylphosphonic acid; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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: splash10-0079-2900000000-39b17ea9222dda51b40c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
39.0228 0.4 11
41.0385 1.2 34
55.0542 2.8 79
57.07 6.5 184
64.9786 3.2 90
82.9894 0.5 14
93.0104 0.4 11
103.0308 0.4 11
105.0127 0.4 11
111.0207 1.2 34
120.9565 0.6 17
121.0412 26.5 752
123.0195 0.5 14
139.0518 35.2 999
//
system version 2.2.7-hotfix1