ACCESSION: MSBNK-Eawag-EQ01094509
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-a177fce1f5a534719e76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.29
  51.0229 C4H3+ 1 51.0229 0.31
  53.0023 C3HO+ 1 53.0022 1.75
  53.0386 C4H5+ 1 53.0386 -0.14
  63.0229 C5H3+ 1 63.0229 -0.97
  65.0386 C5H5+ 1 65.0386 0.01
  77.0386 C6H5+ 1 77.0386 0.3
  79.0543 C6H7+ 1 79.0542 0.89
  89.0386 C7H5+ 1 89.0386 0.26
  91.0542 C7H7+ 1 91.0542 -0.16
  94.0413 C6H6O+ 1 94.0413 -0.23
  95.0492 C6H7O+ 1 95.0491 0.54
  115.054 C9H7+ 1 115.0542 -2.18
  121.0286 C7H5O2+ 1 121.0284 1.6
  128.0622 C10H8+ 1 128.0621 0.89
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.015 3844408 63
  51.0229 21279766 352
  53.0023 1330968 22
  53.0386 3395156 56
  63.0229 3870044.8 64
  65.0386 60350312 999
  77.0386 17401822 288
  79.0543 1866157 30
  89.0386 865460.5 14
  91.0542 16962122 280
  94.0413 924992.5 15
  95.0492 11407496 188
  115.054 2253915 37
  121.0286 829316 13
  128.0622 881111.3 14
//