ACCESSION: MSBNK-LCSB-LU048355
RECORD_TITLE: Enterolactone; 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 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 3959
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3958
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 12961608.54492
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: splash10-0ab9-0900000000-86a1742715d88f8ad7ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.12
65.0397 C5H5- 1 65.0397 0.47
67.0189 C4H3O- 1 67.0189 -0.01
79.0554 C6H7- 1 79.0553 0.46
80.0268 C5H4O- 1 80.0268 0.16
82.0059 C4H2O2- 1 82.006 -1.53
91.0553 C7H7- 1 91.0553 0.17
92.0267 C6H4O- 1 92.0268 -0.32
93.0346 C6H5O- 1 93.0346 0.61
93.0709 C7H9- 1 93.071 -0.55
95.0139 C5H3O2- 1 95.0139 -0.01
95.0503 C6H7O- 1 95.0502 0.14
102.0475 C8H6- 1 102.0475 -0.39
103.0554 C8H7- 1 103.0553 0.58
105.0711 C8H9- 1 105.071 1.31
106.0424 C7H6O- 1 106.0424 -0.11
107.0503 C7H7O- 1 107.0502 0.27
108.0217 C6H4O2- 1 108.0217 0.38
109.0296 C6H5O2- 1 109.0295 0.55
109.0659 C7H9O- 1 109.0659 -0.3
115.055 C9H7- 1 115.0553 -3.14
117.0343 C8H5O- 1 117.0346 -2.55
119.0502 C8H7O- 1 119.0502 0.07
121.0295 C7H5O2- 1 121.0295 0.2
121.0659 C8H9O- 1 121.0659 0.07
123.0087 C6H3O3- 1 123.0088 -0.23
130.0424 C9H6O- 1 130.0424 0.07
131.0503 C9H7O- 1 131.0502 0.21
132.0581 C9H8O- 1 132.0581 0.12
133.0659 C9H9O- 1 133.0659 0.38
135.0455 C8H7O2- 1 135.0452 2.52
136.0166 C7H4O3- 1 136.0166 -0.11
137.0244 C7H5O3- 1 137.0244 -0.3
143.0503 C10H7O- 1 143.0502 0.23
144.0581 C10H8O- 1 144.0581 -0.06
145.0295 C9H5O2- 1 145.0295 -0.3
145.0659 C10H9O- 1 145.0659 0.17
146.0374 C9H6O2- 1 146.0373 0.66
146.0736 C10H10O- 1 146.0737 -0.86
147.0452 C9H7O2- 1 147.0452 0.16
149.0606 C9H9O2- 1 149.0608 -1.03
157.0655 C11H9O- 1 157.0659 -2.66
158.0374 C10H6O2- 1 158.0373 0.23
159.0452 C10H7O2- 1 159.0452 0.06
159.0815 C11H11O- 1 159.0815 0
161.0608 C10H9O2- 1 161.0608 0
171.0449 C11H7O2- 1 171.0452 -1.71
173.061 C11H9O2- 1 173.0608 1.35
178.027 C9H6O4- 1 178.0272 -0.73
185.0605 C12H9O2- 1 185.0608 -1.59
187.0399 C11H7O3- 1 187.0401 -0.92
189.0555 C11H9O3- 1 189.0557 -0.96
237.0916 C16H13O2- 1 237.0921 -2.18
249.0921 C17H13O2- 1 249.0921 -0.14
251.1073 C17H15O2- 1 251.1078 -1.7
253.1236 C17H17O2- 1 253.1234 0.92
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
57.0345 2727.8 2
65.0397 164888 130
67.0189 13922.7 10
79.0554 89534.2 70
80.0268 5033.6 3
82.0059 3281.8 2
91.0553 10095.2 7
92.0267 12375.3 9
93.0346 44177.4 34
93.0709 7981 6
95.0139 28584.2 22
95.0503 6891.1 5
102.0475 5517.6 4
103.0554 9456.1 7
105.0711 6215.2 4
106.0424 46823.2 36
107.0503 1266266.8 999
108.0217 64114.8 50
109.0296 10702.1 8
109.0659 12385.6 9
115.055 9578.1 7
117.0343 3486 2
119.0502 436817.3 344
121.0295 500089.7 394
121.0659 185490 146
123.0087 1989.8 1
130.0424 150085.5 118
131.0503 244345.9 192
132.0581 7429.3 5
133.0659 190783.2 150
135.0455 2354.9 1
136.0166 10676.3 8
137.0244 29443.2 23
143.0503 184627.3 145
144.0581 12256.4 9
145.0295 35848.6 28
145.0659 207404.7 163
146.0374 6058.8 4
146.0736 5794.2 4
147.0452 62057.3 48
149.0606 3534.9 2
157.0655 10578.2 8
158.0374 13034.3 10
159.0452 36353.8 28
159.0815 9689.1 7
161.0608 12899 10
171.0449 7609.3 6
173.061 9964.6 7
178.027 4320.3 3
185.0605 5449.7 4
187.0399 1994.9 1
189.0555 34471.1 27
237.0916 4577.9 3
249.0921 5255.4 4
251.1073 10789.8 8
253.1236 8495.3 6
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