ACCESSION: MSBNK-LCSB-LU024802
RECORD_TITLE: Coumaphos; 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 248
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 9759
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9756
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Coumaphos
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClO₅PS
CH$EXACT_MASS: 362.0145
CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2
CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
CH$LINK: CAS 56-72-4
CH$LINK: CHEBI 3903
CH$LINK: KEGG C11025
CH$LINK: PUBCHEM CID:2871
CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2768

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 18.628 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5667015.125
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$SPLASH: splash10-056r-1396000000-9539e91dff5c0e892c28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.51
  98.9842 H4O4P+ 2 98.9842 0.16
  100.9882 C3HO4+ 1 100.9869 12.85
  109.005 C2H6O3P+ 2 109.0049 0.56
  114.9612 H4O3PS+ 2 114.9613 -0.73
  116.9947 H6O5P+ 2 116.9947 -0.23
  119.0491 C8H7O+ 1 119.0491 -0.46
  121.0286 C7H5O2+ 1 121.0284 1.58
  122.0318 C4H11PS+ 1 122.0314 3.7
  127.0155 C2H8O4P+ 2 127.0155 0.13
  129.0197 C5H5O4+ 2 129.0182 11.6
  131.0104 CH8O5P+ 2 131.0104 0.05
  131.0851 C10H11+ 3 131.0855 -3.14
  155.0468 C4H12O4P+ 2 155.0468 0.2
  157.051 C7H9O4+ 2 157.0495 9.42
  191.0164 C10H7O2S+ 3 191.0161 1.17
  207.9378 C8HO3PS+ 3 207.9379 -0.14
  208.9315 C5H2ClO5S+ 1 208.9306 4.14
  211.0157 C10H8ClO3+ 3 211.0156 0.23
  224.9774 C10H6ClO2S+ 3 224.9772 0.97
  225.9858 C10H7ClO2S+ 3 225.985 3.69
  226.9929 C10H8ClO2S+ 3 226.9928 0.2
  242.9882 C10H8ClO3S+ 2 242.9877 1.83
  255.0235 C11H12O3PS+ 4 255.0239 -1.78
  270.9375 C10H5ClO3PS+ 2 270.938 -1.87
  288.9486 C10H7ClO4PS+ 2 288.9486 0.25
  289.043 C12H15ClO4P+ 1 289.0391 13.4
  290.0151 C14H11O3PS+ 2 290.0161 -3.42
  290.982 C14H9ClOPS+ 1 290.9795 8.78
  306.9592 C10H9ClO5PS+ 2 306.9591 0.12
  317.0381 C13H15ClO5P+ 1 317.034 13.01
  320.975 C11H11ClO5PS+ 2 320.9748 0.69
  334.9905 C12H13ClO5PS+ 1 334.9904 0.2
  363.0217 C14H17ClO5PS+ 1 363.0217 -0.02
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  91.0542 19267.4 13
  98.9842 463308 323
  100.9882 11606 8
  109.005 7442.4 5
  114.9612 13459.8 9
  116.9947 4967.5 3
  119.0491 4442.4 3
  121.0286 5733.6 4
  122.0318 6950 4
  127.0155 532435.1 371
  129.0197 11854.5 8
  131.0104 7405.4 5
  131.0851 4263.8 2
  155.0468 298422.4 208
  157.051 6237.9 4
  191.0164 7950.1 5
  207.9378 6156.2 4
  208.9315 395672.9 276
  211.0157 143428.4 100
  224.9774 8284.6 5
  225.9858 5949.9 4
  226.9929 1431069.9 999
  242.9882 2396.3 1
  255.0235 10752.1 7
  270.9375 2466.3 1
  288.9486 230577.7 160
  289.043 26921.9 18
  290.0151 18361 12
  290.982 21688 15
  306.9592 805686.4 562
  317.0381 185960.1 129
  320.975 33875.3 23
  334.9905 405612.5 283
  363.0217 198621.1 138
//