ACCESSION: MSBNK-Eawag-EQ01094555
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-1910000000-6c3cc14fd6e53d5bd9fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.014 C2H3O2- 1 59.0139 2.99
  92.0269 C6H4O- 1 92.0268 1.86
  93.0345 C6H5O- 1 93.0346 -0.72
  106.0424 C7H6O- 1 106.0424 0.27
  115.0557 C9H7- 1 115.0553 3.27
  117.0344 C8H5O- 1 117.0346 -1.9
  119.0502 C8H7O- 1 119.0502 -0.17
  135.0452 C8H7O2- 1 135.0452 0.13
  141.071 C11H9- 1 141.071 -0.09
  143.0502 C10H7O- 1 143.0502 -0.23
  187.04 C11H7O3- 1 187.0401 -0.17
  219.0818 C16H11O- 1 219.0815 1.14
  245.0972 C18H13O- 1 245.0972 0.06
  247.1133 C18H15O- 1 247.1128 1.68
  291.102 C19H15O3- 1 291.1027 -2.44
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.014 839728.9 20
  92.0269 2066504.9 51
  93.0345 12468134 309
  106.0424 11590950 287
  115.0557 626577.9 15
  117.0344 2745682 68
  119.0502 8035687 199
  135.0452 7217281 179
  141.071 40259312 999
  143.0502 25819238 640
  187.04 4127096.2 102
  219.0818 5656373 140
  245.0972 11410222 283
  247.1133 2801644.8 69
  291.102 1257517 31
//