ACCESSION: MSBNK-LCSB-LU024803
RECORD_TITLE: Coumaphos; 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 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 9789
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9784
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 5855411.21875
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$SPLASH: splash10-0002-7491000000-d38cc99196f476b4bdc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.19
  91.0542 C7H7+ 1 91.0542 -0.09
  98.9841 H4O4P+ 2 98.9842 -0.45
  100.9883 C3HO4+ 1 100.9869 13.31
  103.0542 C8H7+ 1 103.0542 -0.34
  109.0049 C2H6O3P+ 2 109.0049 0.07
  114.9613 H4O3PS+ 2 114.9613 -0.4
  115.0542 C9H7+ 2 115.0542 -0.03
  116.9947 H6O5P+ 2 116.9947 -0.23
  119.0491 C8H7O+ 1 119.0491 -0.65
  121.0286 C7H5O2+ 1 121.0284 1.39
  122.0317 C4H11PS+ 1 122.0314 3.07
  127.0154 C2H8O4P+ 2 127.0155 -0.47
  131.0104 CH8O5P+ 2 131.0104 0.05
  131.0492 C9H7O+ 2 131.0491 0.07
  131.0856 C10H11+ 1 131.0855 0.82
  132.057 C9H8O+ 2 132.057 0.21
  147.0262 C9H7S+ 2 147.0263 -0.65
  148.0339 C9H8S+ 3 148.0341 -1.35
  155.0467 C4H12O4P+ 2 155.0468 -0.29
  163.0212 C9H7OS+ 3 163.0212 -0.26
  164.029 C9H8OS+ 3 164.029 -0.52
  169.9683 C7H4ClOP+ 2 169.9683 0.21
  171.0024 C7H8OPS+ 3 171.0028 -2.49
  173.9625 C6H4ClO2P+ 2 173.9632 -3.8
  191.0161 C10H7O2S+ 3 191.0161 -0.11
  193.0048 C9H6O3P+ 4 193.0049 -0.61
  194.0131 C10H7ClO2+ 4 194.0129 0.86
  196.9822 C9H6ClOS+ 3 196.9822 0.03
  198.9972 C8H8O2PS+ 5 198.9977 -2.49
  207.9377 C8HO3PS+ 3 207.9379 -0.8
  208.9314 C5H2ClO5S+ 1 208.9306 3.63
  210.008 C10H7ClO3+ 3 210.0078 0.64
  211.0156 C10H8ClO3+ 2 211.0156 -0.35
  224.9773 C10H6ClO2S+ 3 224.9772 0.63
  225.985 C10H7ClO2S+ 3 225.985 0.25
  242.9877 C10H8ClO3S+ 4 242.9877 -0.18
  255.0235 C11H12O3PS+ 4 255.0239 -1.66
  256.9754 C10H7ClO4P+ 1 256.9765 -4.4
  270.938 C10H5ClO3PS+ 2 270.938 0.16
  272.0083 C14H9O2PS+ 1 272.0055 10.05
  273.0118 C8H15ClO4PS+ 3 273.0112 2.24
  288.0029 C14H9O3PS+ 1 288.0005 8.61
  288.9484 C10H7ClO4PS+ 2 288.9486 -0.49
  289.007 C8H15ClO5PS+ 3 289.0061 3.14
  289.0431 C12H15ClO4P+ 1 289.0391 13.82
  290.982 C14H9ClOPS+ 1 290.9795 8.68
  306.959 C10H9ClO5PS+ 2 306.9591 -0.57
  317.0378 C13H15ClO5P+ 1 317.034 11.86
  320.9747 C11H11ClO5PS+ 2 320.9748 -0.26
  334.9906 C12H13ClO5PS+ 1 334.9904 0.38
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.0386 3155.9 3
  91.0542 68479.4 80
  98.9841 854929.4 999
  100.9883 20725.6 24
  103.0542 5117.7 5
  109.0049 13134.9 15
  114.9613 80501.9 94
  115.0542 10263.6 11
  116.9947 13537.5 15
  119.0491 8987.3 10
  121.0286 4648.2 5
  122.0317 6050.3 7
  127.0154 159571.4 186
  131.0104 14064.1 16
  131.0492 9528.8 11
  131.0856 6165.5 7
  132.057 8688 10
  147.0262 23847.4 27
  148.0339 4828.3 5
  155.0467 21592.9 25
  163.0212 14206.7 16
  164.029 10312.3 12
  169.9683 6555 7
  171.0024 2769 3
  173.9625 93966.9 109
  191.0161 17896.5 20
  193.0048 4838.5 5
  194.0131 29239.5 34
  196.9822 8634.4 10
  198.9972 3453.3 4
  207.9377 2679.9 3
  208.9314 253853 296
  210.008 6169.9 7
  211.0156 342911.8 400
  224.9773 42734.6 49
  225.985 80303.7 93
  242.9877 3260.3 3
  255.0235 5755.3 6
  256.9754 3213.5 3
  270.938 8304.8 9
  272.0083 11575.5 13
  273.0118 23595.4 27
  288.0029 3110.1 3
  288.9484 282935.8 330
  289.007 19113.9 22
  289.0431 22786 26
  290.982 47775.6 55
  306.959 95033.3 111
  317.0378 24612.2 28
  320.9747 48747.4 56
  334.9906 18208.5 21
//