ACCESSION: MSBNK-LCSB-LU071003
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 9512
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9510
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 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 18.147 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16114162.375
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$SPLASH: splash10-004i-3900000000-14b0bb8ad23474c84131
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.13
  69.0334 C4H5O+ 1 69.0335 -1.87
  77.0387 C6H5+ 1 77.0386 2.24
  79.0541 C6H7+ 1 79.0542 -1.08
  91.0542 C7H7+ 1 91.0542 -0.65
  95.0491 C6H7O+ 1 95.0491 -0.7
  103.0543 C8H7+ 1 103.0542 0.51
  105.0698 C8H9+ 1 105.0699 -0.52
  107.0491 C7H7O+ 1 107.0491 -0.78
  115.0541 C9H7+ 1 115.0542 -1.27
  116.0621 C9H8+ 1 116.0621 0.02
  117.0698 C9H9+ 1 117.0699 -0.53
  119.0855 C9H11+ 1 119.0855 -0.07
  121.0283 C7H5O2+ 1 121.0284 -0.93
  128.0619 C10H8+ 1 128.0621 -1.48
  129.0698 C10H9+ 1 129.0699 -0.74
  131.0855 C10H11+ 1 131.0855 -0.57
  143.0855 C11H11+ 1 143.0855 -0.09
  147.0438 C9H7O2+ 1 147.0441 -1.87
  153.0697 C12H9+ 1 153.0699 -1.2
  159.0441 C10H7O2+ 1 159.0441 0.03
  159.0802 C11H11O+ 1 159.0804 -1.65
  163.0389 C9H7O3+ 1 163.039 -0.68
  169.0647 C12H9O+ 1 169.0648 -0.39
  171.0797 C12H11O+ 1 171.0804 -4.54
  175.0388 C10H7O3+ 1 175.039 -0.71
  177.0546 C10H9O3+ 1 177.0546 -0.24
  187.0751 C12H11O2+ 1 187.0754 -1.33
  189.0545 C11H9O3+ 1 189.0546 -0.67
  197.0597 C13H9O2+ 1 197.0597 0.11
  201.0546 C12H9O3+ 1 201.0546 0.02
  215.0701 C13H11O3+ 1 215.0703 -0.62
  293.117 C19H17O3+ 1 293.1172 -0.76
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0384 35593.1 4
  69.0334 16704.8 1
  77.0387 12159.7 1
  79.0541 70360.4 7
  91.0542 3920228 442
  95.0491 319950.8 36
  103.0543 20676.6 2
  105.0698 295212.9 33
  107.0491 560096.1 63
  115.0541 13662.8 1
  116.0621 19746.1 2
  117.0698 14021.2 1
  119.0855 45674.4 5
  121.0283 300691.8 33
  128.0619 57721.9 6
  129.0698 141012.7 15
  131.0855 1457482.2 164
  143.0855 41294.8 4
  147.0438 53249.9 6
  153.0697 12634.9 1
  159.0441 24228.7 2
  159.0802 12434.8 1
  163.0389 600457.2 67
  169.0647 10652.7 1
  171.0797 16001.2 1
  175.0388 8845837 999
  177.0546 9974 1
  187.0751 40151.7 4
  189.0545 371091.8 41
  197.0597 14611.4 1
  201.0546 30824.8 3
  215.0701 204326.1 23
  293.117 355138.9 40
//