ACCESSION: MSBNK-LCSB-LU029053
RECORD_TITLE: Octylphosphonic acid; LC-ESI-QFT; MS2; CE: 45; 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 4834
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4830
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 21387996.95703
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: splash10-0a73-3900000000-391bf0eb76231c24b2b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.99
59.0139 C2H3O2- 1 59.0139 0.98
65.0397 C5H5- 1 65.0397 0.02
67.0188 C4H3O- 1 67.0189 -1.91
67.0553 C5H7- 1 67.0553 -0.22
69.0346 C4H5O- 1 69.0346 0.53
78.959 O3P- 1 78.9591 -0.11
81.0346 C5H5O- 1 81.0346 0.4
83.0502 C5H7O- 1 83.0502 -0.62
91.0552 C7H7- 1 91.0553 -1.21
93.0346 C6H5O- 1 93.0346 0.26
104.0266 C7H4O- 1 104.0268 -1.7
105.0344 C7H5O- 1 105.0346 -1.52
105.071 C8H9- 1 105.071 -0.15
106.0422 C7H6O- 1 106.0424 -2.22
107.0502 C7H7O- 1 107.0502 -0.11
107.0866 C8H11- 1 107.0866 -0.41
108.0216 C6H4O2- 1 108.0217 -0.43
109.0294 C6H5O2- 1 109.0295 -0.74
109.0656 C7H9O- 1 109.0659 -2.78
119.0503 C8H7O- 1 119.0502 0.72
120.058 C8H8O- 1 120.0581 -0.46
121.0294 C7H5O2- 1 121.0295 -0.48
122.0374 C7H6O2- 1 122.0373 0.68
125.0244 C6H5O3- 1 125.0244 0.09
135.0451 C8H7O2- 1 135.0452 -0.26
136.0529 C8H8O2- 1 136.053 -0.68
137.0244 C7H5O3- 1 137.0244 -0.14
150.0322 C8H6O3- 1 150.0322 -0.41
152.0481 C8H8O3- 1 152.0479 1.54
193.0974 C8H18O3P- 1 193.0999 -13.01
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0345 5147.3 8
59.0139 5281.7 9
65.0397 11807.1 20
67.0188 19613 34
67.0553 3495.5 6
69.0346 2818.2 4
78.959 496230.9 860
81.0346 7980.7 13
83.0502 63602 110
91.0552 6303.1 10
93.0346 12475 21
104.0266 3641.5 6
105.0344 5104.5 8
105.071 9385.1 16
106.0422 3703 6
107.0502 48547.8 84
107.0866 575854.1 999
108.0216 12792 22
109.0294 63253.8 109
109.0656 3353.8 5
119.0503 18339.9 31
120.058 69446.6 120
121.0294 115858.8 200
122.0374 26814.4 46
125.0244 7703 13
135.0451 85579.9 148
136.0529 331242.7 574
137.0244 8879 15
150.0322 21467.8 37
152.0481 23447.5 40
193.0974 322193.4 558
//
