ACCESSION: MSBNK-LCSB-LU071005
RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 75; 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 9466
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9465
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 17207841.0625
MS$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$SPLASH: splash10-054o-9700000000-1b85b572e72ed5f7fefa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.65
53.0022 C3HO+ 1 53.0022 -0.56
53.0386 C4H5+ 1 53.0386 -0.07
55.0178 C3H3O+ 1 55.0178 -1.07
63.0229 C5H3+ 1 63.0229 0.36
65.0385 C5H5+ 1 65.0386 -0.84
67.0542 C5H7+ 1 67.0542 -0.93
68.9971 C3HO2+ 1 68.9971 -0.75
69.0335 C4H5O+ 1 69.0335 -0.54
77.0384 C6H5+ 1 77.0386 -1.92
79.0542 C6H7+ 1 79.0542 -0.69
81.0335 C5H5O+ 1 81.0335 0.12
91.0542 C7H7+ 1 91.0542 -0.4
93.0335 C6H5O+ 1 93.0335 0.15
93.0699 C7H9+ 1 93.0699 0.55
94.0413 C6H6O+ 1 94.0413 -0.64
95.0491 C6H7O+ 1 95.0491 -0.54
102.0465 C8H6+ 1 102.0464 0.63
103.0542 C8H7+ 1 103.0542 -0.52
105.0699 C8H9+ 1 105.0699 -0.22
107.0491 C7H7O+ 1 107.0491 -0.64
109.065 C7H9O+ 1 109.0648 1.47
111.044 C6H7O2+ 1 111.0441 -0.95
115.0541 C9H7+ 1 115.0542 -0.68
116.062 C9H8+ 1 116.0621 -0.51
117.0699 C9H9+ 1 117.0699 -0.21
119.0491 C8H7O+ 1 119.0491 -0.51
119.0855 C9H11+ 1 119.0855 -0.01
121.0284 C7H5O2+ 1 121.0284 -0.43
125.0597 C7H9O2+ 1 125.0597 -0.04
127.054 C10H7+ 1 127.0542 -1.52
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.98
131.0491 C9H7O+ 1 131.0491 -0.27
131.0855 C10H11+ 1 131.0855 -0.34
138.0311 C7H6O3+ 1 138.0311 -0.21
139.0389 C7H7O3+ 1 139.039 -0.41
141.0697 C11H9+ 1 141.0699 -1.1
143.049 C10H7O+ 1 143.0491 -0.99
143.0856 C11H11+ 1 143.0855 0.23
144.0569 C10H8O+ 1 144.057 -0.12
145.0647 C10H9O+ 1 145.0648 -0.73
147.044 C9H7O2+ 1 147.0441 -0.62
152.0619 C12H8+ 1 152.0621 -0.73
153.0698 C12H9+ 1 153.0699 -0.51
159.0439 C10H7O2+ 1 159.0441 -1.21
159.0803 C11H11O+ 1 159.0804 -1.17
163.0388 C9H7O3+ 1 163.039 -0.96
169.0644 C12H9O+ 1 169.0648 -2.38
175.0389 C10H7O3+ 1 175.039 -0.44
187.0391 C11H7O3+ 1 187.039 0.43
187.0749 C12H11O2+ 1 187.0754 -2.55
189.0546 C11H9O3+ 1 189.0546 -0.02
201.0547 C12H9O3+ 1 201.0546 0.55
215.0706 C13H11O3+ 1 215.0703 1.44
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
51.0228 7169.5 1
53.0022 19548.6 3
53.0386 209976.8 39
55.0178 44341.4 8
63.0229 8262.7 1
65.0385 360563.8 68
67.0542 40784.4 7
68.9971 10613 2
69.0335 61966.5 11
77.0384 70954.8 13
79.0542 2043408.8 386
81.0335 24129.8 4
91.0542 5282082 999
93.0335 42972.1 8
93.0699 8054.9 1
94.0413 24682.7 4
95.0491 1620538 306
102.0465 7464.9 1
103.0542 257752.3 48
105.0699 273717.8 51
107.0491 2839154.8 536
109.065 12420 2
111.044 40049 7
115.0541 94525.4 17
116.062 96679.4 18
117.0699 22457.3 4
119.0491 23889.9 4
119.0855 6997.3 1
121.0284 1546772 292
125.0597 13559.3 2
127.054 10118.9 1
128.062 163607 30
129.0698 115295.8 21
131.0491 29015.3 5
131.0855 207329.3 39
138.0311 10535.2 1
139.0389 34582 6
141.0697 15938.3 3
143.049 5611.5 1
143.0856 9184.8 1
144.0569 7924.2 1
145.0647 25662.8 4
147.044 63799 12
152.0619 26720.6 5
153.0698 16608.5 3
159.0439 12675.1 2
159.0803 6346.6 1
163.0388 76383.6 14
169.0644 7215.5 1
175.0389 1601469 302
187.0391 9397.9 1
187.0749 7268.1 1
189.0546 68899.3 13
201.0547 6369.3 1
215.0706 5916.6 1
//
