ACCESSION: MSBNK-Eawag-EQ01094554
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318
AC$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$SPLASH: splash10-0006-0940000000-4d09072d7cfa62ffbdd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 -0.39
  106.0424 C7H6O- 1 106.0424 0.2
  117.0342 C8H5O- 1 117.0346 -3.21
  119.0504 C8H7O- 1 119.0502 1.11
  135.0452 C8H7O2- 1 135.0452 0.02
  141.071 C11H9- 1 141.071 0.02
  143.0502 C10H7O- 1 143.0502 -0.55
  167.0866 C13H11- 1 167.0866 0.07
  187.04 C11H7O3- 1 187.0401 -0.25
  219.0814 C16H11O- 1 219.0815 -0.46
  245.0969 C18H13O- 1 245.0972 -1.25
  247.1129 C18H15O- 1 247.1128 0.38
  263.1078 C18H15O2- 1 263.1078 0.06
  291.1027 C19H15O3- 1 291.1027 -0.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  93.0346 7595916 114
  106.0424 25310458 380
  117.0342 1311932.2 19
  119.0504 6376311.5 95
  135.0452 15161335 228
  141.071 66369904 999
  143.0502 9733532 146
  167.0866 1036918.6 15
  187.04 8792111 132
  219.0814 9866688 148
  245.0969 9187772 138
  247.1129 19571028 294
  263.1078 1646296.9 24
  291.1027 21877944 329
//