ACCESSION: MSBNK-LCSB-LU071055
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 4997
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4994
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.177 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 434.9314
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 76894693.75781
MS$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$SPLASH: splash10-0006-2910000000-f4bcbe7444da77997f4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.51
65.0397 C5H5- 1 65.0397 0.11
67.019 C4H3O- 1 67.0189 0.22
91.0553 C7H7- 1 91.0553 -0.58
92.0269 C6H4O- 1 92.0268 1.59
93.0346 C6H5O- 1 93.0346 0.03
95.014 C5H3O2- 1 95.0139 1.27
106.0424 C7H6O- 1 106.0424 -0.18
107.0505 C7H7O- 1 107.0502 2.48
108.0217 C6H4O2- 1 108.0217 -0.12
115.0553 C9H7- 1 115.0553 -0.02
117.0346 C8H5O- 1 117.0346 0.06
119.0502 C8H7O- 1 119.0502 -0.32
121.0295 C7H5O2- 1 121.0295 -0.18
129.071 C10H9- 1 129.071 0.1
130.0425 C9H6O- 1 130.0424 0.42
133.0296 C8H5O2- 1 133.0295 0.56
135.0452 C8H7O2- 1 135.0452 0.26
138.0322 C7H6O3- 1 138.0322 -0.28
139.0554 C11H7- 1 139.0553 0.75
141.071 C11H9- 1 141.071 0.24
143.0502 C10H7O- 1 143.0502 -0.41
161.0244 C9H5O3- 1 161.0244 -0.04
165.0708 C13H9- 1 165.071 -0.88
167.0503 C12H7O- 1 167.0502 0.59
167.0865 C13H11- 1 167.0866 -0.74
169.0659 C12H9O- 1 169.0659 -0.1
171.0818 C12H11O- 1 171.0815 1.54
185.0603 C12H9O2- 1 185.0608 -2.74
187.0401 C11H7O3- 1 187.0401 0.06
191.0866 C15H11- 1 191.0866 -0.34
203.0863 C16H11- 1 203.0866 -1.43
215.0862 C17H11- 1 215.0866 -1.77
217.0659 C16H9O- 1 217.0659 0.06
217.1021 C17H13- 1 217.1023 -0.61
218.0742 C16H10O- 1 218.0737 2.17
218.1101 C17H14- 1 218.1101 0.03
219.0815 C16H11O- 1 219.0815 -0.13
229.1018 C18H13- 1 229.1023 -2.2
230.0736 C17H10O- 1 230.0737 -0.42
231.0814 C17H11O- 1 231.0815 -0.68
232.089 C17H12O- 1 232.0894 -1.65
243.0814 C18H11O- 1 243.0815 -0.42
244.0896 C18H12O- 1 244.0894 1.09
245.0971 C18H13O- 1 245.0972 -0.28
246.1047 C18H14O- 1 246.105 -1.38
247.1126 C18H15O- 1 247.1128 -1.12
263.0708 C17H11O3- 1 263.0714 -2.08
291.1031 C19H15O3- 1 291.1027 1.38
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
59.0138 160245.2 28
65.0397 107095.3 18
67.019 101166.8 17
91.0553 54693.6 9
92.0269 11959.3 2
93.0346 3158504 553
95.014 20343.2 3
106.0424 867786.8 152
107.0505 8684.4 1
108.0217 62543.5 10
115.0553 367641 64
117.0346 567964.2 99
119.0502 1199034.9 210
121.0295 12521.4 2
129.071 178591 31
130.0425 10811.6 1
133.0296 14179.9 2
135.0452 788179.3 138
138.0322 183383.8 32
139.0554 29587.1 5
141.071 4111351.8 720
143.0502 5701982.5 999
161.0244 15933.2 2
165.0708 75397.6 13
167.0503 11073.7 1
167.0865 118078.8 20
169.0659 53248.5 9
171.0818 10494.9 1
185.0603 9462.4 1
187.0401 330138.4 57
191.0866 130993 22
203.0863 11470.7 2
215.0862 15546.6 2
217.0659 96378.5 16
217.1021 31973.8 5
218.0742 45330.3 7
218.1101 11155.9 1
219.0815 601832.4 105
229.1018 15291.2 2
230.0736 54270.3 9
231.0814 75308.1 13
232.089 22629 3
243.0814 492083.2 86
244.0896 23713.8 4
245.0971 1581587.8 277
246.1047 14782.7 2
247.1126 90850.7 15
263.0708 9519.5 1
291.1031 18450.9 3
//
