ACCESSION: MSBNK-LCSB-LU048354
RECORD_TITLE: Enterolactone; LC-ESI-QFT; MS2; CE: 60; 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 483
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 3921
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3919
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Enterolactone
CH$NAME: (-)-Enterolactone
CH$NAME: (3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H18O4
CH$EXACT_MASS: 298.1205
CH$SMILES: OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1
CH$IUPAC: InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1
CH$LINK: CAS
78473-71-9
CH$LINK: PUBCHEM
CID:10685477
CH$LINK: INCHIKEY
HVDGDHBAMCBBLR-WMLDXEAASA-N
CH$LINK: CHEMSPIDER
8860823
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.387 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 297.1133
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1132
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11272736.00391
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: splash10-0ab9-0900000000-54c7a8638bd8270e022e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 -0.12
67.019 C4H3O- 1 67.0189 1.24
79.0553 C6H7- 1 79.0553 -0.02
80.0268 C5H4O- 1 80.0268 -0.03
82.0058 C4H2O2- 1 82.006 -2.27
91.0553 C7H7- 1 91.0553 -0.41
92.0269 C6H4O- 1 92.0268 1.75
93.0346 C6H5O- 1 93.0346 0.03
93.071 C7H9- 1 93.071 0.1
95.0139 C5H3O2- 1 95.0139 -0.01
95.0503 C6H7O- 1 95.0502 0.14
103.0554 C8H7- 1 103.0553 0.95
105.071 C8H9- 1 105.071 -0.07
106.0424 C7H6O- 1 106.0424 -0.47
107.0502 C7H7O- 1 107.0502 -0.23
108.0217 C6H4O2- 1 108.0217 -0.19
109.0296 C6H5O2- 1 109.0295 0.55
109.0658 C7H9O- 1 109.0659 -1.21
115.0555 C9H7- 1 115.0553 1.24
119.0502 C8H7O- 1 119.0502 -0.19
120.058 C8H8O- 1 120.0581 -0.16
121.0295 C7H5O2- 1 121.0295 -0.05
121.0658 C8H9O- 1 121.0659 -0.37
123.0086 C6H3O3- 1 123.0088 -1.59
130.0424 C9H6O- 1 130.0424 -0.4
131.0502 C9H7O- 1 131.0502 -0.25
132.058 C9H8O- 1 132.0581 -0.23
133.0658 C9H9O- 1 133.0659 -0.31
135.0452 C8H7O2- 1 135.0452 0.37
136.0165 C7H4O3- 1 136.0166 -0.78
137.0244 C7H5O3- 1 137.0244 -0.08
143.0502 C10H7O- 1 143.0502 -0.3
144.058 C10H8O- 1 144.0581 -0.38
145.0295 C9H5O2- 1 145.0295 -0.2
145.0659 C10H9O- 1 145.0659 -0.25
146.0375 C9H6O2- 1 146.0373 1.08
146.0738 C10H10O- 1 146.0737 0.5
147.0451 C9H7O2- 1 147.0452 -0.15
149.0611 C9H9O2- 1 149.0608 1.83
152.0478 C8H8O3- 1 152.0479 -0.9
157.066 C11H9O- 1 157.0659 0.94
158.0374 C10H6O2- 1 158.0373 0.71
159.0452 C10H7O2- 1 159.0452 0.06
159.0816 C11H11O- 1 159.0815 0.58
161.0607 C10H9O2- 1 161.0608 -0.38
165.0553 C9H9O3- 1 165.0557 -2.65
171.0453 C11H7O2- 1 171.0452 0.88
173.0609 C11H9O2- 1 173.0608 0.38
178.0268 C9H6O4- 1 178.0272 -2.19
183.0813 C13H11O- 1 183.0815 -1.27
185.061 C12H9O2- 1 185.0608 1.22
187.0398 C11H7O3- 1 187.0401 -1.33
189.0557 C11H9O3- 1 189.0557 -0.07
195.0824 C14H11O- 1 195.0815 4.23
211.1134 C15H15O- 1 211.1128 2.6
225.1288 C16H17O- 1 225.1285 1.5
235.1124 C17H15O- 1 235.1128 -2.06
237.0916 C16H13O2- 1 237.0921 -1.99
249.0928 C17H13O2- 1 249.0921 2.68
251.1076 C17H15O2- 1 251.1078 -0.55
253.1234 C17H17O2- 1 253.1234 -0.1
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
65.0397 69100.9 43
67.019 5509.1 3
79.0553 35550.9 22
80.0268 5740.6 3
82.0058 2648.8 1
91.0553 4738.3 2
92.0269 8173.6 5
93.0346 48065.6 30
93.071 6284.5 3
95.0139 18794.3 11
95.0503 5447.3 3
103.0554 7650.4 4
105.071 4279.2 2
106.0424 42640.4 26
107.0502 1590414.1 999
108.0217 45484.4 28
109.0296 9750.2 6
109.0658 18150.6 11
115.0555 4895.5 3
119.0502 430124.9 270
120.058 7766.7 4
121.0295 387363.9 243
121.0658 490983.1 308
123.0086 2364.5 1
130.0424 103474.2 64
131.0502 225600.6 141
132.058 24499.9 15
133.0658 259162.2 162
135.0452 4612.7 2
136.0165 4412 2
137.0244 25330.1 15
143.0502 109892.2 69
144.058 13325.3 8
145.0295 23007 14
145.0659 316513.7 198
146.0375 10094.3 6
146.0738 41551.1 26
147.0451 69415.3 43
149.0611 2457.4 1
152.0478 5264.1 3
157.066 10317.3 6
158.0374 11389.2 7
159.0452 29548.5 18
159.0816 16671.9 10
161.0607 16868.6 10
165.0553 10299.4 6
171.0453 7700.1 4
173.0609 6357 3
178.0268 3998.1 2
183.0813 2907.8 1
185.061 3753.9 2
187.0398 3158 1
189.0557 173527.8 108
195.0824 2625.3 1
211.1134 4998.5 3
225.1288 3959.2 2
235.1124 2353.2 1
237.0916 3449.7 2
249.0928 3879.9 2
251.1076 49070.8 30
253.1234 137646 86
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