ACCESSION: MSBNK-Eawag-EQ01094504
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004l-3900000000-18bf1f2f5f63b187cea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.46
  91.0542 C7H7+ 1 91.0542 0.1
  95.0494 C6H7O+ 1 95.0491 2.22
  103.0539 C8H7+ 1 103.0542 -2.93
  105.0698 C8H9+ 1 105.0699 -0.71
  107.0492 C7H7O+ 1 107.0491 0.43
  121.0285 C7H5O2+ 1 121.0284 0.91
  128.0622 C10H8+ 1 128.0621 1.37
  129.0702 C10H9+ 1 129.0699 2.21
  131.0856 C10H11+ 1 131.0855 0.46
  143.0854 C11H11+ 1 143.0855 -1.1
  147.0445 C9H7O2+ 1 147.0441 2.74
  163.0392 C9H7O3+ 1 163.039 1.43
  175.039 C10H7O3+ 1 175.039 0.2
  189.0547 C11H9O3+ 1 189.0546 0.55
  215.0709 C13H11O3+ 1 215.0703 2.75
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.0542 3704142.5 27
  91.0542 77832520 572
  95.0494 3445490.8 25
  103.0539 1014922.1 7
  105.0698 5245370 38
  107.0492 30190770 222
  121.0285 10057545 73
  128.0622 1407900 10
  129.0702 1990056.2 14
  131.0856 15524837 114
  143.0854 525687.2 3
  147.0445 568985.6 4
  163.0392 5887584 43
  175.039 135789840 999
  189.0547 6100387 44
  215.0709 1751560.5 12
//