MassBank Record: MSBNK-LCSB-LU029051
ACCESSION: MSBNK-LCSB-LU029051
RECORD_TITLE: Octylphosphonic acid; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 290
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4853
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4848
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Octylphosphonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H19O3P
CH$EXACT_MASS: 194.1072
CH$SMILES: CCCCCCCCP(O)(O)=O
CH$IUPAC: InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11)
CH$LINK: CAS
4724-48-5
CH$LINK: PUBCHEM
CID:78452
CH$LINK: INCHIKEY
NJGCRMAPOWGWMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
70817
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 317.1618
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0999
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23579406.08984
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-9700000000-4a5f2f1254e0a5688a4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9591 O3P- 1 78.9591 0.09
107.0501 C7H7O- 1 107.0502 -1.47
107.0866 C8H11- 1 107.0866 0.02
120.0582 C8H8O- 1 120.0581 1.51
121.0294 C7H5O2- 1 121.0295 -0.8
136.0531 C8H8O2- 1 136.053 0.78
137.0242 C7H5O3- 1 137.0244 -1.48
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
78.9591 71746.7 999
107.0501 3513.9 48
107.0866 29523.8 411
120.0582 4443.7 61
121.0294 6875 95
136.0531 6930 96
137.0242 5197.4 72
//