ACCESSION: MSBNK-LCSB-LU071006
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 9425
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9423
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.147 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 19469385.4375
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$SPLASH: splash10-0006-9300000000-571028f4f7c08143b5b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.15
  53.0022 C3HO+ 1 53.0022 0.09
  53.0386 C4H5+ 1 53.0386 0.51
  55.0179 C3H3O+ 1 55.0178 0.25
  63.0228 C5H3+ 1 63.0229 -1.64
  65.0385 C5H5+ 1 65.0386 -0.49
  67.0542 C5H7+ 1 67.0542 -0.7
  68.9972 C3HO2+ 1 68.9971 0.91
  69.0335 C4H5O+ 1 69.0335 -0.21
  77.0385 C6H5+ 1 77.0386 -0.83
  79.0542 C6H7+ 1 79.0542 -0.3
  81.0335 C5H5O+ 1 81.0335 -0.16
  81.07 C6H9+ 1 81.0699 1.34
  89.0387 C7H5+ 1 89.0386 0.84
  91.0542 C7H7+ 1 91.0542 0.1
  92.0257 C6H4O+ 1 92.0257 -0.04
  93.0335 C6H5O+ 1 93.0335 0.4
  93.07 C7H9+ 1 93.0699 1.45
  94.0414 C6H6O+ 1 94.0413 1.06
  95.0491 C6H7O+ 1 95.0491 0.02
  102.0465 C8H6+ 1 102.0464 1.23
  103.0542 C8H7+ 1 103.0542 0.07
  105.0699 C8H9+ 1 105.0699 0.28
  107.0491 C7H7O+ 1 107.0491 -0.14
  109.0649 C7H9O+ 1 109.0648 1.19
  111.0441 C6H7O2+ 1 111.0441 0.08
  115.0542 C9H7+ 1 115.0542 0.05
  116.0621 C9H8+ 1 116.0621 0.02
  117.0698 C9H9+ 1 117.0699 -0.4
  119.0492 C8H7O+ 1 119.0491 0.26
  121.0284 C7H5O2+ 1 121.0284 0.01
  125.0598 C7H9O2+ 1 125.0597 0.63
  127.0543 C10H7+ 1 127.0542 0.22
  128.062 C10H8+ 1 128.0621 -0.17
  129.0699 C10H9+ 1 129.0699 0.21
  131.0491 C9H7O+ 1 131.0491 -0.5
  131.0854 C10H11+ 1 131.0855 -0.68
  138.0311 C7H6O3+ 1 138.0311 -0.43
  139.0389 C7H7O3+ 1 139.039 -0.19
  141.0701 C11H9+ 1 141.0699 1.38
  144.0571 C10H8O+ 1 144.057 1.26
  145.0649 C10H9O+ 1 145.0648 1.06
  147.0441 C9H7O2+ 1 147.0441 0
  152.0619 C12H8+ 1 152.0621 -1.03
  159.0441 C10H7O2+ 1 159.0441 0.32
  163.039 C9H7O3+ 1 163.039 0.35
  175.039 C10H7O3+ 1 175.039 0.25
  187.0395 C11H7O3+ 1 187.039 2.63
  189.0544 C11H9O3+ 1 189.0546 -0.91
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  51.0229 7993.3 1
  53.0022 44771.8 8
  53.0386 442025.8 83
  55.0179 63853.5 12
  63.0228 20343.9 3
  65.0385 961972.3 182
  67.0542 41420.3 7
  68.9972 18234.7 3
  69.0335 50385.4 9
  77.0385 176016.2 33
  79.0542 2542591.2 481
  81.0335 52609.1 9
  81.07 6316.6 1
  89.0387 14809.5 2
  91.0542 5272583 999
  92.0257 10382.9 1
  93.0335 148432.9 28
  93.07 8243.3 1
  94.0414 56505 10
  95.0491 1836296.8 347
  102.0465 20368.1 3
  103.0542 316717.2 60
  105.0699 197418.1 37
  107.0491 1608388.4 304
  109.0649 21171 4
  111.0441 122676.3 23
  115.0542 121977.5 23
  116.0621 101484.1 19
  117.0698 21262.1 4
  119.0492 17325.9 3
  121.0284 1522744.2 288
  125.0598 12663.1 2
  127.0543 13695.8 2
  128.062 160810.2 30
  129.0699 68955.2 13
  131.0491 33366.9 6
  131.0854 62320.6 11
  138.0311 8276.4 1
  139.0389 45793.9 8
  141.0701 11684.6 2
  144.0571 10183.1 1
  145.0649 24848.4 4
  147.0441 45402.7 8
  152.0619 27226.6 5
  159.0441 6429.5 1
  163.039 19320.1 3
  175.039 325445.2 61
  187.0395 10991.3 2
  189.0544 14086.8 2
//