ACCESSION: MSBNK-Eawag-EQ01094503
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-2910000000-53c8e3cf8087ca737a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.07
  95.0494 C6H7O+ 1 95.0491 2.46
  105.0699 C8H9+ 1 105.0699 0.3
  107.0492 C7H7O+ 1 107.0491 0.93
  119.0858 C9H11+ 1 119.0855 2.27
  121.0282 C7H5O2+ 1 121.0284 -1.93
  129.0701 C10H9+ 1 129.0699 1.62
  131.0856 C10H11+ 1 131.0855 0.34
  163.0389 C9H7O3+ 1 163.039 -0.44
  175.039 C10H7O3+ 1 175.039 0.02
  189.0548 C11H9O3+ 1 189.0546 0.87
  215.0704 C13H11O3+ 1 215.0703 0.76
  293.1173 C19H17O3+ 1 293.1172 0.23
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0542 59776020 330
  95.0494 1088495.9 6
  105.0699 4259849 23
  107.0492 4340114 23
  119.0858 1507142 8
  121.0282 2757960.5 15
  129.0701 2096531.6 11
  131.0856 28792564 159
  163.0389 12955849 71
  175.039 180696528 999
  189.0548 7474255.5 41
  215.0704 5976649 33
  293.1173 29658254 163
//