ACCESSION: MSBNK-Eawag-EQ01094557
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0006-3900000000-09b85ef79082a5b741b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.6
  65.0398 C5H5- 1 65.0397 2.63
  67.019 C4H3O- 1 67.0189 0.23
  92.0268 C6H4O- 1 92.0268 0.78
  93.0346 C6H5O- 1 93.0346 -0.31
  115.0553 C9H7- 1 115.0553 0.22
  117.0346 C8H5O- 1 117.0346 -0.01
  119.0508 C8H7O- 1 119.0502 4.9
  141.0712 C11H9- 1 141.071 1.75
  143.0502 C10H7O- 1 143.0502 -0.23
  243.0817 C18H11O- 1 243.0815 0.68
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0139 617253.5 23
  65.0398 1845574.1 69
  67.019 997546.1 37
  92.0268 1048558.5 39
  93.0346 11653614 438
  115.0553 9729243 365
  117.0346 2403736 90
  119.0508 1227327.1 46
  141.0712 3455463.8 129
  143.0502 26567148 999
  243.0817 1146390 43
//