ACCESSION: MSBNK-LCSB-LU071056
RECORD_TITLE: Coumatetralyl; 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 710
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4976
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4974
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Coumatetralyl
CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆O₃
CH$EXACT_MASS: 292.1099
CH$SMILES: OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
CH$LINK: CAS 5836-29-3
CH$LINK: CHEBI 80742
CH$LINK: KEGG C16806
CH$LINK: PUBCHEM CID:54678504
CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10468736

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 18.177 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 434.9314
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 82606461.11523
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$SPLASH: splash10-0006-3910000000-b0bb618b87579bf1c050
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.2
  65.0397 C5H5- 1 65.0397 0.35
  67.019 C4H3O- 1 67.0189 0.56
  91.0553 C7H7- 1 91.0553 0
  92.0269 C6H4O- 1 92.0268 1.92
  93.0346 C6H5O- 1 93.0346 0.2
  95.0139 C5H3O2- 1 95.0139 0.95
  106.0424 C7H6O- 1 106.0424 -0.33
  107.0503 C7H7O- 1 107.0502 0.56
  108.0218 C6H4O2- 1 108.0217 1.37
  115.0553 C9H7- 1 115.0553 -0.16
  117.0346 C8H5O- 1 117.0346 0.19
  119.0502 C8H7O- 1 119.0502 -0.13
  129.071 C10H9- 1 129.071 0.57
  130.0421 C9H6O- 1 130.0424 -2.39
  133.0293 C8H5O2- 1 133.0295 -1.62
  135.0452 C8H7O2- 1 135.0452 0.15
  138.0323 C7H6O3- 1 138.0322 0.38
  139.0552 C11H7- 1 139.0553 -0.67
  141.071 C11H9- 1 141.071 0.46
  143.0502 C10H7O- 1 143.0502 -0.09
  165.071 C13H9- 1 165.071 0.23
  167.0502 C12H7O- 1 167.0502 -0.14
  167.0867 C13H11- 1 167.0866 0.45
  169.0658 C12H9O- 1 169.0659 -0.28
  187.0403 C11H7O3- 1 187.0401 1.45
  191.0867 C15H11- 1 191.0866 0.14
  203.0863 C16H11- 1 203.0866 -1.81
  215.0867 C17H11- 1 215.0866 0.57
  217.066 C16H9O- 1 217.0659 0.34
  217.1021 C17H13- 1 217.1023 -0.96
  218.0738 C16H10O- 1 218.0737 0.49
  219.0816 C16H11O- 1 219.0815 0.08
  230.0734 C17H10O- 1 230.0737 -1.22
  231.0808 C17H11O- 1 231.0815 -3.38
  232.0882 C17H12O- 1 232.0894 -5
  243.0815 C18H11O- 1 243.0815 -0.17
  244.0893 C18H12O- 1 244.0894 -0.16
  245.0972 C18H13O- 1 245.0972 -0.03
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  59.0139 157629.9 24
  65.0397 232389.4 36
  67.019 142153.7 22
  91.0553 59311.8 9
  92.0269 12580.4 1
  93.0346 3337734 526
  95.0139 28340.5 4
  106.0424 207539.3 32
  107.0503 15875.6 2
  108.0218 52342.8 8
  115.0553 1062408.1 167
  117.0346 640983.5 101
  119.0502 721872 113
  129.071 133700.9 21
  130.0421 11998.7 1
  133.0293 11671.2 1
  135.0452 181962.2 28
  138.0323 23119.6 3
  139.0552 63884.2 10
  141.071 1789923.5 282
  143.0502 6337704.5 999
  165.071 94427.4 14
  167.0502 23693.7 3
  167.0867 35367.3 5
  169.0658 59506.6 9
  187.0403 50084.1 7
  191.0867 123258.2 19
  203.0863 15249.9 2
  215.0867 38577.2 6
  217.066 117007.4 18
  217.1021 41044.3 6
  218.0738 32096.4 5
  219.0816 198497.8 31
  230.0734 50285.9 7
  231.0808 40231.3 6
  232.0882 9214 1
  243.0815 500364.6 78
  244.0893 10473.6 1
  245.0972 748557.9 117
//