ACCESSION: MSBNK-LCSB-LU029052
RECORD_TITLE: Octylphosphonic acid; LC-ESI-QFT; MS2; CE: 30; 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 4905
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4902
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 12623564.58789
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-9800000000-76609431b39a50078ae1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.959 O3P- 1 78.9591 -0.11
83.0502 C5H7O- 1 83.0502 -0.25
93.0348 C6H5O- 1 93.0346 2.06
105.0713 C8H9- 1 105.071 2.9
107.05 C7H7O- 1 107.0502 -2.18
107.0866 C8H11- 1 107.0866 -0.34
109.0295 C6H5O2- 1 109.0295 0.1
120.0581 C8H8O- 1 120.0581 0.55
121.0295 C7H5O2- 1 121.0295 0.15
135.0449 C8H7O2- 1 135.0452 -1.61
136.053 C8H8O2- 1 136.053 -0.12
137.0243 C7H5O3- 1 137.0244 -0.59
150.0323 C8H6O3- 1 150.0322 0.71
152.0483 C8H8O3- 1 152.0479 2.44
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
78.959 113760 999
83.0502 5018.9 44
93.0348 2850.5 25
105.0713 2545.4 22
107.05 5136.6 45
107.0866 52281.6 459
109.0295 4382.2 38
120.0581 7168.9 62
121.0295 6740.5 59
135.0449 4038.5 35
136.053 16880.8 148
137.0243 8304.2 72
150.0323 4231.3 37
152.0483 3987.3 35
//
