ACCESSION: MSBNK-Eawag-EQ01094505
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$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$SPLASH: splash10-054o-6900000000-d1ce9e4052354010c57c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.59
  69.0335 C4H5O+ 1 69.0335 0.72
  77.0386 C6H5+ 1 77.0386 0.1
  79.0543 C6H7+ 1 79.0542 0.31
  91.0543 C7H7+ 1 91.0542 0.26
  95.0131 C5H3O2+ 1 95.0128 3.44
  95.0492 C6H7O+ 1 95.0491 0.3
  103.0545 C8H7+ 1 103.0542 2.25
  105.0698 C8H9+ 1 105.0699 -0.79
  107.0492 C7H7O+ 1 107.0491 0.57
  115.0543 C9H7+ 1 115.0542 0.28
  116.062 C9H8+ 1 116.0621 -0.23
  121.0284 C7H5O2+ 1 121.0284 0.28
  128.0623 C10H8+ 1 128.0621 1.85
  129.0698 C10H9+ 1 129.0699 -0.51
  131.0856 C10H11+ 1 131.0855 0.93
  147.0441 C9H7O2+ 1 147.0441 0.57
  163.0394 C9H7O3+ 1 163.039 2.93
  175.0391 C10H7O3+ 1 175.039 0.72
  189.0538 C11H9O3+ 1 189.0546 -4.21
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 1633878.2 18
  69.0335 1013350.7 11
  77.0386 4388525 49
  79.0543 19933454 226
  91.0543 87772120 999
  95.0131 695527.8 7
  95.0492 8019246.5 91
  103.0545 3248820.5 36
  105.0698 5922591 67
  107.0492 61004700 694
  115.0543 849315.5 9
  116.062 1276424.4 14
  121.0284 23562296 268
  128.0623 1953580.4 22
  129.0698 1762878.6 20
  131.0856 7186143.5 81
  147.0441 1088807.1 12
  163.0394 2786962.2 31
  175.0391 62632976 712
  189.0538 2306971 26
//