ACCESSION: MSBNK-LCSB-LU071004
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 60; 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 9475
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9473
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 19679072.90625
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$SPLASH: splash10-004l-5900000000-0f6fa498ea10444d3989
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.1
  53.0386 C4H5+ 1 53.0386 0.43
  55.0179 C3H3O+ 1 55.0178 0.18
  63.0229 C5H3+ 1 63.0229 -0.43
  65.0386 C5H5+ 1 65.0386 -0.37
  67.0542 C5H7+ 1 67.0542 -0.59
  68.9972 C3HO2+ 1 68.9971 0.91
  69.0335 C4H5O+ 1 69.0335 -0.21
  77.0383 C6H5+ 1 77.0386 -3.3
  79.0542 C6H7+ 1 79.0542 -0.01
  81.0336 C5H5O+ 1 81.0335 1.16
  91.0543 C7H7+ 1 91.0542 0.27
  93.0335 C6H5O+ 1 93.0335 0.4
  95.0492 C6H7O+ 1 95.0491 0.26
  103.0543 C8H7+ 1 103.0542 0.29
  105.0699 C8H9+ 1 105.0699 0.65
  107.0491 C7H7O+ 1 107.0491 0.07
  111.044 C6H7O2+ 1 111.0441 -0.88
  115.0542 C9H7+ 1 115.0542 -0.01
  116.0621 C9H8+ 1 116.0621 0.22
  117.0699 C9H9+ 1 117.0699 -0.21
  119.0492 C8H7O+ 1 119.0491 0.71
  119.0857 C9H11+ 1 119.0855 1.21
  121.0284 C7H5O2+ 1 121.0284 0.14
  125.0596 C7H9O2+ 1 125.0597 -1.02
  128.0621 C10H8+ 1 128.0621 0.07
  129.0699 C10H9+ 1 129.0699 -0.15
  131.0856 C10H11+ 1 131.0855 0.36
  139.039 C7H7O3+ 1 139.039 0.25
  141.0701 C11H9+ 1 141.0699 1.49
  143.0491 C10H7O+ 1 143.0491 -0.46
  143.0857 C11H11+ 1 143.0855 1.08
  145.0647 C10H9O+ 1 145.0648 -0.73
  147.044 C9H7O2+ 1 147.0441 -0.11
  149.0233 C8H5O3+ 1 149.0233 0.2
  152.062 C12H8+ 1 152.0621 -0.43
  153.0696 C12H9+ 1 153.0699 -1.5
  159.0442 C10H7O2+ 1 159.0441 0.9
  159.08 C11H11O+ 1 159.0804 -2.61
  163.039 C9H7O3+ 1 163.039 -0.03
  169.0648 C12H9O+ 1 169.0648 -0.03
  175.039 C10H7O3+ 1 175.039 0.25
  187.0392 C11H7O3+ 1 187.039 1
  187.0755 C12H11O2+ 1 187.0754 0.55
  189.0547 C11H9O3+ 1 189.0546 0.38
  197.0596 C13H9O2+ 1 197.0597 -0.36
  201.0547 C12H9O3+ 1 201.0546 0.25
  215.0704 C13H11O3+ 1 215.0703 0.52
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0022 8087.2 1
  53.0386 55219.4 9
  55.0179 18027 3
  63.0229 9464.1 1
  65.0386 114740.1 20
  67.0542 23350.7 4
  68.9972 9842.9 1
  69.0335 53606.5 9
  77.0383 31697.2 5
  79.0542 736408.7 131
  81.0336 5980 1
  91.0543 5180932.5 927
  93.0335 12209.1 2
  95.0492 1218125.4 218
  103.0543 133414.2 23
  105.0699 348319.8 62
  107.0491 2557352.8 457
  111.044 6773.8 1
  115.0542 46381 8
  116.0621 61173.1 10
  117.0699 21921.4 3
  119.0492 10311.7 1
  119.0857 14544.2 2
  121.0284 1055912.5 189
  125.0596 13756.3 2
  128.0621 133709.9 23
  129.0699 150929.7 27
  131.0856 680373.8 121
  139.039 14273.5 2
  141.0701 11125.7 1
  143.0491 10345.1 1
  143.0857 28986.5 5
  145.0647 26735.3 4
  147.044 69512.8 12
  149.0233 9493.1 1
  152.062 18685.9 3
  153.0696 21343.5 3
  159.0442 26639.5 4
  159.08 22241.8 3
  163.039 262247.6 46
  169.0648 12271.4 2
  175.039 5578610 999
  187.0392 8364.2 1
  187.0755 17418.9 3
  189.0547 236593 42
  197.0596 7951 1
  201.0547 23226 4
  215.0704 40019.8 7
//