ACCESSION: MSBNK-Eawag-EQ01094507
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-002f-9100000000-3d55946bdb38cb36e28d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.71
  53.0021 C3HO+ 1 53.0022 -0.92
  53.0386 C4H5+ 1 53.0386 -0.21
  55.0178 C3H3O+ 1 55.0178 -0.19
  65.0386 C5H5+ 1 65.0386 -0.11
  77.0386 C6H5+ 1 77.0386 0
  79.0543 C6H7+ 1 79.0542 0.31
  91.0542 C7H7+ 1 91.0542 -0.24
  93.0335 C6H5O+ 1 93.0335 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.03
  103.0543 C8H7+ 1 103.0542 0.47
  105.0698 C8H9+ 1 105.0699 -0.64
  107.0492 C7H7O+ 1 107.0491 0.29
  111.0437 C6H7O2+ 1 111.0441 -3.54
  115.0542 C9H7+ 1 115.0542 -0.12
  116.062 C9H8+ 1 116.0621 -0.43
  121.0286 C7H5O2+ 1 121.0284 1.98
  128.062 C10H8+ 1 128.0621 -0.77
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0228 2620670.8 34
  53.0021 845588 11
  53.0386 4833751 63
  55.0178 1084667.8 14
  65.0386 31849964 418
  77.0386 28241214 371
  79.0543 25430592 334
  91.0542 76035424 999
  93.0335 5864298 77
  95.0491 19799216 260
  103.0543 3442389.5 45
  105.0698 1426686.6 18
  107.0492 6289303 82
  111.0437 1311393.9 17
  115.0542 2808282.8 36
  116.062 1188162.8 15
  121.0286 16811456 220
  128.062 2185814 28
//