ACCESSION: MSBNK-LCSB-LU071002
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 710
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9525
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9523
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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: OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2
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: Q Exactive 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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.147 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17985776.57812
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-002f-1960000000-cfeee7823832edeb9561
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.72
77.0384 C6H5+ 1 77.0386 -2.21
91.0542 C7H7+ 1 91.0542 -0.49
95.0491 C6H7O+ 1 95.0491 -0.14
105.0698 C8H9+ 1 105.0699 -0.88
107.049 C7H7O+ 1 107.0491 -0.92
117.0698 C9H9+ 1 117.0699 -0.99
119.0855 C9H11+ 1 119.0855 0.06
121.0282 C7H5O2+ 1 121.0284 -1.56
128.0619 C10H8+ 1 128.0621 -1.36
129.0698 C10H9+ 1 129.0699 -0.98
131.0855 C10H11+ 1 131.0855 -0.34
147.0439 C9H7O2+ 1 147.0441 -0.83
159.0442 C10H7O2+ 1 159.0441 0.99
163.0389 C9H7O3+ 1 163.039 -0.59
171.0802 C12H11O+ 1 171.0804 -1.42
175.0389 C10H7O3+ 1 175.039 -0.44
177.0542 C10H9O3+ 1 177.0546 -2.3
187.0752 C12H11O2+ 1 187.0754 -0.84
189.0545 C11H9O3+ 1 189.0546 -0.58
201.0542 C12H9O3+ 1 201.0546 -2.33
215.0701 C13H11O3+ 1 215.0703 -0.69
247.1117 C18H15O+ 1 247.1117 -0.31
275.1066 C19H15O2+ 1 275.1067 -0.16
291.1017 C19H15O3+ 1 291.1016 0.46
293.117 C19H17O3+ 1 293.1172 -0.66
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0384 6700 1
77.0384 7677.6 1
91.0542 1727556.5 279
95.0491 20444.8 3
105.0698 145954.6 23
107.049 35929.4 5
117.0698 7294.1 1
119.0855 76165.6 12
121.0282 78553.6 12
128.0619 6561.7 1
129.0698 89525.7 14
131.0855 1281961.6 207
147.0439 68214.9 11
159.0442 19911.6 3
163.0389 802538.2 129
171.0802 10991.3 1
175.0389 6183585.5 999
177.0542 9344.6 1
187.0752 38094.5 6
189.0545 234500.7 37
201.0542 21285.7 3
215.0701 231595.7 37
247.1117 12328.5 1
275.1066 14570.6 2
291.1017 8250.9 1
293.117 6158419 994
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