MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU029055

Octylphosphonic acid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU029055
RECORD_TITLE: Octylphosphonic acid; LC-ESI-QFT; MS2; CE: 75; 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 4820
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4817
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 28048109.36035
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$SPLASH: splash10-0550-4900000000-c30abad727ea73a365c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.52
  59.0138 C2H3O2- 1 59.0139 -0.37
  62.9642 O2P- 1 62.9641 0.94
  65.0032 C4HO- 1 65.0033 -1.72
  65.0397 C5H5- 1 65.0397 0.61
  67.0189 C4H3O- 1 67.0189 0.14
  69.0347 C4H5O- 1 69.0346 1.08
  77.0397 C6H5- 1 77.0397 0.22
  78.9591 O3P- 1 78.9591 0.28
  81.0346 C5H5O- 1 81.0346 0.21
  83.0503 C5H7O- 1 83.0502 0.3
  91.0189 C6H3O- 1 91.0189 -0.28
  91.0553 C7H7- 1 91.0553 0.04
  93.0345 C6H5O- 1 93.0346 -1.3
  94.0423 C6H6O- 1 94.0424 -1
  95.0139 C5H3O2- 1 95.0139 0.04
  95.0503 C6H7O- 1 95.0502 0.43
  102.0476 C8H6- 1 102.0475 0.94
  103.0553 C8H7- 1 103.0553 -0.24
  104.0268 C7H4O- 1 104.0268 0.5
  105.0346 C7H5O- 1 105.0346 0.15
  105.071 C8H9- 1 105.071 0.36
  106.0425 C7H6O- 1 106.0424 0.37
  107.0503 C7H7O- 1 107.0502 0.31
  107.0866 C8H11- 1 107.0866 0.09
  108.0216 C6H4O2- 1 108.0217 -0.5
  109.0295 C6H5O2- 1 109.0295 -0.11
  109.0658 C7H9O- 1 109.0659 -0.96
  117.0345 C8H5O- 1 117.0346 -0.97
  119.0502 C8H7O- 1 119.0502 -0.11
  120.0581 C8H8O- 1 120.0581 -0.08
  121.0295 C7H5O2- 1 121.0295 0.15
  122.0373 C7H6O2- 1 122.0373 -0.07
  123.0452 C7H7O2- 1 123.0452 0.02
  135.0452 C8H7O2- 1 135.0452 0.42
  136.053 C8H8O2- 1 136.053 -0.12
  137.0245 C7H5O3- 1 137.0244 0.42
  149.0244 C8H5O3- 1 149.0244 0.19
  150.032 C8H6O3- 1 150.0322 -1.73
  152.0477 C8H8O3- 1 152.0479 -0.97
  175.0897 C8H16O2P- 1 175.0893 1.94
  193.0995 C8H18O3P- 1 193.0999 -1.95
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.0346 17304.2 18
  59.0138 21974.2 23
  62.9642 13686.7 14
  65.0032 15022.6 16
  65.0397 38766.8 41
  67.0189 81551.5 87
  69.0347 4340.5 4
  77.0397 4919.8 5
  78.9591 859145.9 917
  81.0346 99682.5 106
  83.0503 470895 502
  91.0189 12251.5 13
  91.0553 48799.1 52
  93.0345 37724.8 40
  94.0423 4106.1 4
  95.0139 4335 4
  95.0503 10978.7 11
  102.0476 3762.8 4
  103.0553 7282.7 7
  104.0268 116898.2 124
  105.0346 206637.2 220
  105.071 44998.4 48
  106.0425 7873.7 8
  107.0503 54774.9 58
  107.0866 590924.6 631
  108.0216 28301.3 30
  109.0295 87493.8 93
  109.0658 12009.2 12
  117.0345 5462.5 5
  119.0502 26876 28
  120.0581 103168 110
  121.0295 332209.5 354
  122.0373 154269.4 164
  123.0452 10523.1 11
  135.0452 523062 558
  136.053 935507.4 999
  137.0245 3802.5 4
  149.0244 249335 266
  150.032 10346.6 11
  152.0477 6945.5 7
  175.0897 8931.4 9
  193.0995 10359.2 11
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo