ACCESSION: MSBNK-Eawag-EQ01094506
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.06.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10945

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: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O
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$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min

MS$FOCUSED_ION: BASE_PEAK 293.1169
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-002f-9600000000-fd9a02e7ba47b59ebb9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.22
  65.0386 C5H5+ 1 65.0386 0.48
  69.0335 C4H5O+ 1 69.0335 0.39
  77.0386 C6H5+ 1 77.0386 0
  79.0542 C6H7+ 1 79.0542 0.12
  91.0542 C7H7+ 1 91.0542 0.01
  93.0334 C6H5O+ 1 93.0335 -0.78
  95.0492 C6H7O+ 1 95.0491 0.3
  103.0542 C8H7+ 1 103.0542 -0.34
  105.0699 C8H9+ 1 105.0699 0.09
  107.0492 C7H7O+ 1 107.0491 0.36
  115.0547 C9H7+ 1 115.0542 3.79
  116.0621 C9H8+ 1 116.0621 0.29
  121.0285 C7H5O2+ 1 121.0284 0.65
  128.062 C10H8+ 1 128.0621 -0.18
  129.0698 C10H9+ 1 129.0699 -0.28
  131.0856 C10H11+ 1 131.0855 0.46
  147.0444 C9H7O2+ 1 147.0441 2.43
  163.0393 C9H7O3+ 1 163.039 1.81
  175.0389 C10H7O3+ 1 175.039 -0.24
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 2294146.8 24
  65.0386 5614795 61
  69.0335 1471332.6 16
  77.0386 12669304 137
  79.0542 34744540 378
  91.0542 91733184 999
  93.0334 1852262.4 20
  95.0492 11975035 130
  103.0542 5402673 58
  105.0699 4454890.5 48
  107.0492 45777288 498
  115.0547 1554783.8 16
  116.0621 1766309.8 19
  121.0285 28334124 308
  128.062 2317857.5 25
  129.0698 1464552.2 15
  131.0856 1797734.1 19
  147.0444 1071919.4 11
  163.0393 600407.9 6
  175.0389 15162991 165
//