ACCESSION: MSBNK-LCSB-LU024801
RECORD_TITLE: Coumaphos; LC-ESI-QFT; MS2; CE: 15; 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 9799
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9798
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 11203588.34375
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$SPLASH: splash10-03di-0209000000-d0391c4cc6d91055ffff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9842 H4O4P+ 2 98.9842 0.09
  127.0155 C2H8O4P+ 2 127.0155 0.31
  129.0198 C5H5O4+ 2 129.0182 11.95
  155.0468 C4H12O4P+ 2 155.0468 0
  157.0512 C7H9O4+ 2 157.0495 10.68
  208.9315 C5H2ClO5S+ 1 208.9306 4.29
  211.0164 C10H8ClO3+ 4 211.0156 3.63
  225.9855 C10H7ClO2S+ 3 225.985 2.34
  226.9928 C10H8ClO2S+ 4 226.9928 0
  288.9486 C10H7ClO4PS+ 2 288.9486 0.14
  290.0152 C14H11O3PS+ 2 290.0161 -3
  306.9593 C10H9ClO5PS+ 2 306.9591 0.52
  317.0383 C13H15ClO5P+ 1 317.034 13.59
  334.9905 C12H13ClO5PS+ 1 334.9904 0.29
  363.0217 C14H17ClO5PS+ 1 363.0217 -0.1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  98.9842 50891.4 18
  127.0155 254395.8 90
  129.0198 5787.2 2
  155.0468 953595.9 338
  157.0512 23351.5 8
  208.9315 123034.9 43
  211.0164 6548.1 2
  225.9855 3717.2 1
  226.9928 56163.5 19
  288.9486 8127 2
  290.0152 3088.7 1
  306.9593 365202.9 129
  317.0383 77265.8 27
  334.9905 469559.2 166
  363.0217 2813408.5 999
//