MassBank Record: MSBNK-Eawag-EQ01094553
ACCESSION: MSBNK-Eawag-EQ01094553
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0006-0390000000-d5df96462b15046df491
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0347 C6H5O- 1 93.0346 1.58
106.0424 C7H6O- 1 106.0424 0.2
119.0502 C8H7O- 1 119.0502 -0.17
135.0451 C8H7O2- 1 135.0452 -0.43
141.071 C11H9- 1 141.071 0.02
143.0508 C10H7O- 1 143.0502 3.71
187.0401 C11H7O3- 1 187.0401 -0.09
219.0815 C16H11O- 1 219.0815 -0.25
245.0973 C18H13O- 1 245.0972 0.31
247.1129 C18H15O- 1 247.1128 0.07
263.1074 C18H15O2- 1 263.1078 -1.33
291.1028 C19H15O3- 1 291.1027 0.39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
93.0347 1217828.6 7
106.0424 16258757 101
119.0502 4324296 26
135.0451 10066184 62
141.071 39550424 245
143.0508 842772.6 5
187.0401 7100523 44
219.0815 7155740.5 44
245.0973 2612461 16
247.1129 43994668 273
263.1074 4774478.5 29
291.1028 160765088 999
//