ACCESSION: MSBNK-Eawag-EQ01094508
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-016u-9000000000-b861b79b9fa10f7bf572
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.84
  51.0229 C4H3+ 1 51.0229 0.08
  53.0022 C3HO+ 1 53.0022 0.96
  53.0386 C4H5+ 1 53.0386 1.08
  63.023 C5H3+ 1 63.0229 1.08
  65.0386 C5H5+ 1 65.0386 0.13
  77.0386 C6H5+ 1 77.0386 0.2
  79.0543 C6H7+ 1 79.0542 0.6
  89.0386 C7H5+ 1 89.0386 0.17
  91.0543 C7H7+ 1 91.0542 0.35
  93.0334 C6H5O+ 1 93.0335 -0.61
  94.0414 C6H6O+ 1 94.0413 0.74
  95.0492 C6H7O+ 1 95.0491 0.46
  102.0467 C8H6+ 1 102.0464 2.84
  103.0543 C8H7+ 1 103.0542 0.55
  111.0442 C6H7O2+ 1 111.0441 1.13
  115.054 C9H7+ 1 115.0542 -1.84
  121.0284 C7H5O2+ 1 121.0284 -0.42
  128.0622 C10H8+ 1 128.0621 1.49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0152 1044038 15
  51.0229 12202624 186
  53.0022 1616016.9 24
  53.0386 4189885 63
  63.023 2071236 31
  65.0386 65411068 999
  77.0386 31908816 487
  79.0543 7157633 109
  89.0386 572933.6 8
  91.0543 44092916 673
  93.0334 2886700 44
  94.0414 1237888.4 18
  95.0492 19198778 293
  102.0467 731783.4 11
  103.0543 1798942.1 27
  111.0442 1606516 24
  115.054 3237977.2 49
  121.0284 4214985.5 64
  128.0622 1562657.1 23
//