ACCESSION: MSBNK-Eawag-EQ01094556
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318
AC$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 10.214 min

MS$FOCUSED_ION: BASE_PEAK 291.1025
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027
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$SPLASH: splash10-0006-2910000000-60c232427ae0ac496505
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.014 C2H3O2- 1 59.0139 2.02
  67.019 C4H3O- 1 67.0189 0.35
  92.0268 C6H4O- 1 92.0268 0.11
  93.0346 C6H5O- 1 93.0346 -0.23
  106.0423 C7H6O- 1 106.0424 -1.24
  115.0556 C9H7- 1 115.0553 2.21
  117.0345 C8H5O- 1 117.0346 -0.4
  119.0501 C8H7O- 1 119.0502 -1.13
  129.0715 C10H9- 1 129.071 3.89
  135.0451 C8H7O2- 1 135.0452 -0.43
  141.0709 C11H9- 1 141.071 -0.74
  143.0503 C10H7O- 1 143.0502 0.3
  187.0402 C11H7O3- 1 187.0401 0.97
  219.0814 C16H11O- 1 219.0815 -0.81
  243.0816 C18H11O- 1 243.0815 0.12
  245.0971 C18H13O- 1 245.0972 -0.5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.014 748998.2 23
  67.019 601516.8 18
  92.0268 2216757.8 68
  93.0346 15224216 468
  106.0423 2421974.2 74
  115.0556 2090461.5 64
  117.0345 3163907.5 97
  119.0501 5616875.5 173
  129.0715 699833.1 21
  135.0451 2396470.2 73
  141.0709 15817476 487
  143.0503 32431964 999
  187.0402 873527.4 26
  219.0814 2169120.2 66
  243.0816 2787614.5 85
  245.0971 7819626 240
//