ACCESSION: MSBNK-LCSB-LU071053
RECORD_TITLE: Coumatetralyl; 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 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 4993
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4992
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.177 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 72789559.84375
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$SPLASH: splash10-0006-0960000000-19fd8a2689fba04ffeae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.38
  93.0346 C6H5O- 1 93.0346 0.2
  106.0424 C7H6O- 1 106.0424 -0.04
  108.0216 C6H4O2- 1 108.0217 -0.82
  115.0553 C9H7- 1 115.0553 -0.42
  117.0345 C8H5O- 1 117.0346 -0.4
  119.0502 C8H7O- 1 119.0502 -0.26
  121.0295 C7H5O2- 1 121.0295 -0.18
  129.0712 C10H9- 1 129.071 1.51
  133.0295 C8H5O2- 1 133.0295 -0.02
  135.0452 C8H7O2- 1 135.0452 0.26
  138.0322 C7H6O3- 1 138.0322 0.05
  141.071 C11H9- 1 141.071 -0.08
  143.0501 C10H7O- 1 143.0502 -0.83
  153.071 C12H9- 1 153.071 -0.06
  161.0243 C9H5O3- 1 161.0244 -0.52
  167.0865 C13H11- 1 167.0866 -0.74
  169.0659 C12H9O- 1 169.0659 0.26
  171.0817 C12H11O- 1 171.0815 1.01
  185.0605 C12H9O2- 1 185.0608 -1.84
  187.04 C11H7O3- 1 187.0401 -0.1
  191.0866 C15H11- 1 191.0866 -0.26
  217.0663 C16H9O- 1 217.0659 2.1
  219.0815 C16H11O- 1 219.0815 -0.27
  229.1023 C18H13- 1 229.1023 0.33
  232.0889 C17H12O- 1 232.0894 -2.04
  243.0813 C18H11O- 1 243.0815 -1.18
  245.0972 C18H13O- 1 245.0972 -0.15
  246.1053 C18H14O- 1 246.105 1.35
  247.1128 C18H15O- 1 247.1128 -0.19
  263.0716 C17H11O3- 1 263.0714 0.94
  263.1077 C18H15O2- 1 263.1078 -0.26
  291.1027 C19H15O3- 1 291.1027 0.23
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.0138 23656.2 2
  93.0346 746924.8 64
  106.0424 3790617.2 329
  108.0216 65626.8 5
  115.0553 30655.8 2
  117.0345 83508.2 7
  119.0502 1083004.1 94
  121.0295 54711.2 4
  129.0712 49330.3 4
  133.0295 28708.8 2
  135.0452 2636562.8 229
  138.0322 778561.2 67
  141.071 11497533 999
  143.0501 702774.4 61
  153.071 26858.9 2
  161.0243 40189.4 3
  167.0865 134968.6 11
  169.0659 21737.3 1
  171.0817 11767.7 1
  185.0605 26644.5 2
  187.04 1596242 138
  191.0866 12784.1 1
  217.0663 17222.9 1
  219.0815 1589690.5 138
  229.1023 30257.5 2
  232.0889 55497.3 4
  243.0813 36108.8 3
  245.0972 891482.4 77
  246.1053 11969.8 1
  247.1128 4766605 414
  263.0716 26793.3 2
  263.1077 368240.6 31
  291.1027 8379882 728
//