ACCESSION: MSBNK-LCSB-LU029056
RECORD_TITLE: Octylphosphonic acid; LC-ESI-QFT; MS2; CE: 90; 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 4819
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4814
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18679071.73145
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$SPLASH: splash10-055r-6900000000-a752de4b9b7fc8471678
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.32
  59.0139 C2H3O2- 1 59.0139 0.53
  62.9641 O2P- 1 62.9641 -0.02
  65.0033 C4HO- 1 65.0033 0.28
  65.0397 C5H5- 1 65.0397 -0.1
  67.0189 C4H3O- 1 67.0189 0.14
  69.0346 C4H5O- 1 69.0346 0.31
  77.0396 C6H5- 1 77.0397 -0.37
  78.9591 O3P- 1 78.9591 0.28
  81.0346 C5H5O- 1 81.0346 0.31
  83.0503 C5H7O- 1 83.0502 0.21
  91.0188 C6H3O- 1 91.0189 -1.45
  91.0554 C7H7- 1 91.0553 0.3
  93.0346 C6H5O- 1 93.0346 0.09
  94.0423 C6H6O- 1 94.0424 -1.24
  95.014 C5H3O2- 1 95.0139 1.4
  95.0503 C6H7O- 1 95.0502 0.99
  102.0475 C8H6- 1 102.0475 -0.25
  103.0554 C8H7- 1 103.0553 0.42
  104.0268 C7H4O- 1 104.0268 0.58
  105.0346 C7H5O- 1 105.0346 0
  105.071 C8H9- 1 105.071 -0.22
  106.0427 C7H6O- 1 106.0424 2.96
  107.0503 C7H7O- 1 107.0502 0.6
  107.0866 C8H11- 1 107.0866 0.16
  108.0217 C6H4O2- 1 108.0217 -0.01
  109.0295 C6H5O2- 1 109.0295 -0.25
  109.0659 C7H9O- 1 109.0659 0.02
  117.0347 C8H5O- 1 117.0346 0.6
  119.0502 C8H7O- 1 119.0502 -0.11
  120.058 C8H8O- 1 120.0581 -0.59
  121.0295 C7H5O2- 1 121.0295 0.09
  122.0373 C7H6O2- 1 122.0373 -0.07
  123.0452 C7H7O2- 1 123.0452 0.58
  135.0452 C8H7O2- 1 135.0452 0.2
  136.0529 C8H8O2- 1 136.053 -0.34
  149.0244 C8H5O3- 1 149.0244 -0.02
  150.032 C8H6O3- 1 150.0322 -1.73
  175.0895 C8H16O2P- 1 175.0893 0.63
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0346 17828.9 19
  59.0139 20689.8 22
  62.9641 29882.8 32
  65.0033 34997.2 37
  65.0397 34515 37
  67.0189 88774 96
  69.0346 3995.4 4
  77.0396 12659.1 13
  78.9591 922868.6 999
  81.0346 148236.2 160
  83.0503 426668.6 461
  91.0188 15126.9 16
  91.0554 47018.6 50
  93.0346 99134.4 107
  94.0423 4906.6 5
  95.014 5598.8 6
  95.0503 18352.5 19
  102.0475 2355 2
  103.0554 10260.2 11
  104.0268 221294.2 239
  105.0346 404535 437
  105.071 33503 36
  106.0427 2529.6 2
  107.0503 28864.1 31
  107.0866 160986.6 174
  108.0217 23251.5 25
  109.0295 44349.5 48
  109.0659 14063.2 15
  117.0347 15440.6 16
  119.0502 31013.8 33
  120.058 33767.3 36
  121.0295 429117 464
  122.0373 111426.4 120
  123.0452 6488.6 7
  135.0452 533056.8 577
  136.0529 402819.5 436
  149.0244 185010.8 200
  150.032 3530.1 3
  175.0895 3666 3
//