ACCESSION: MSBNK-LCSB-LU029054
RECORD_TITLE: Octylphosphonic acid; LC-ESI-QFT; MS2; CE: 60; 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 4849
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4845
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 26200289.08301
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$SPLASH: splash10-0550-3900000000-000848ac9a9a5ffbcbb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.41
  59.0138 C2H3O2- 1 59.0139 -0.44
  62.9641 O2P- 1 62.9641 0.16
  65.0032 C4HO- 1 65.0033 -1.48
  65.0396 C5H5- 1 65.0397 -0.45
  67.0189 C4H3O- 1 67.0189 0.02
  67.0553 C5H7- 1 67.0553 -0.91
  78.9591 O3P- 1 78.9591 0.47
  81.0346 C5H5O- 1 81.0346 0.12
  83.0503 C5H7O- 1 83.0502 0.39
  91.0189 C6H3O- 1 91.0189 -0.19
  91.0554 C7H7- 1 91.0553 0.8
  93.0346 C6H5O- 1 93.0346 -0.15
  95.0138 C5H3O2- 1 95.0139 -0.6
  95.0503 C6H7O- 1 95.0502 0.43
  103.0553 C8H7- 1 103.0553 -0.32
  104.0269 C7H4O- 1 104.0268 1.09
  105.0345 C7H5O- 1 105.0346 -0.87
  105.0711 C8H9- 1 105.071 0.94
  106.0423 C7H6O- 1 106.0424 -1.14
  107.0503 C7H7O- 1 107.0502 0.46
  107.0866 C8H11- 1 107.0866 0.09
  108.0218 C6H4O2- 1 108.0217 0.7
  109.0295 C6H5O2- 1 109.0295 -0.25
  109.0657 C7H9O- 1 109.0659 -1.38
  119.0501 C8H7O- 1 119.0502 -0.75
  120.0581 C8H8O- 1 120.0581 0.05
  121.0295 C7H5O2- 1 121.0295 0.15
  122.0373 C7H6O2- 1 122.0373 -0.01
  123.0453 C7H7O2- 1 123.0452 0.83
  125.0244 C6H5O3- 1 125.0244 0.15
  135.0452 C8H7O2- 1 135.0452 0.31
  136.0529 C8H8O2- 1 136.053 -0.23
  137.0243 C7H5O3- 1 137.0244 -0.59
  149.0244 C8H5O3- 1 149.0244 -0.02
  150.0323 C8H6O3- 1 150.0322 0.41
  152.048 C8H8O3- 1 152.0479 0.94
  175.0887 C8H16O2P- 1 175.0893 -3.38
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.0346 12561.3 12
  59.0138 21273.2 21
  62.9641 11633 11
  65.0032 6814.7 6
  65.0396 27882.1 27
  67.0189 49676.1 49
  67.0553 3230.9 3
  78.9591 753946.9 754
  81.0346 42351.2 42
  83.0503 273871.7 274
  91.0189 5696.3 5
  91.0554 26358.1 26
  93.0346 17522.4 17
  95.0138 4791.9 4
  95.0503 5055 5
  103.0553 4023.9 4
  104.0269 24330.7 24
  105.0345 37638.4 37
  105.0711 30538.9 30
  106.0423 10310.4 10
  107.0503 62274.3 62
  107.0866 997998.4 999
  108.0218 18172.2 18
  109.0295 125969.1 126
  109.0657 13012.3 13
  119.0501 32085 32
  120.0581 126345.7 126
  121.0295 264074.5 264
  122.0373 110453 110
  123.0453 5253.9 5
  125.0244 6850 6
  135.0452 317024.9 317
  136.0529 978372.5 979
  137.0243 7564.8 7
  149.0244 146715 146
  150.0323 25017.3 25
  152.048 15436 15
  175.0887 19794.1 19
//