ACCESSION: MSBNK-LCSB-LU048353
RECORD_TITLE: Enterolactone; LC-ESI-QFT; MS2; CE: 45; 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 3952
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3950
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 12858201.49561
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: splash10-0pi0-0920000000-d71e5a6624969af56d4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.88
65.0397 C5H5- 1 65.0397 0.94
79.0553 C6H7- 1 79.0553 0.07
81.0345 C5H5O- 1 81.0346 -0.52
91.0555 C7H7- 1 91.0553 1.51
92.0269 C6H4O- 1 92.0268 1.26
93.0346 C6H5O- 1 93.0346 0.61
95.0139 C5H3O2- 1 95.0139 -0.01
95.0503 C6H7O- 1 95.0502 1.02
103.0554 C8H7- 1 103.0553 1.1
106.0424 C7H6O- 1 106.0424 -0.25
107.0502 C7H7O- 1 107.0502 0.06
108.0217 C6H4O2- 1 108.0217 -0.26
109.0294 C6H5O2- 1 109.0295 -0.85
109.0659 C7H9O- 1 109.0659 -0.3
117.0346 C8H5O- 1 117.0346 -0.2
119.0502 C8H7O- 1 119.0502 -0.06
120.0581 C8H8O- 1 120.0581 0.16
121.0295 C7H5O2- 1 121.0295 0.33
121.0659 C8H9O- 1 121.0659 -0.19
130.0424 C9H6O- 1 130.0424 -0.4
131.0502 C9H7O- 1 131.0502 -0.02
132.0581 C9H8O- 1 132.0581 0.12
133.0659 C9H9O- 1 133.0659 -0.08
135.045 C8H7O2- 1 135.0452 -0.98
136.0168 C7H4O3- 1 136.0166 1.8
137.0245 C7H5O3- 1 137.0244 0.25
143.0502 C10H7O- 1 143.0502 -0.09
144.0581 C10H8O- 1 144.0581 0.36
145.0659 C10H9O- 1 145.0659 0.06
146.0737 C10H10O- 1 146.0737 -0.02
147.0452 C9H7O2- 1 147.0452 0.05
149.0606 C9H9O2- 1 149.0608 -1.24
152.0479 C8H8O3- 1 152.0479 -0.2
157.066 C11H9O- 1 157.0659 0.45
158.0375 C10H6O2- 1 158.0373 0.81
159.0452 C10H7O2- 1 159.0452 0.35
159.0815 C11H11O- 1 159.0815 -0.19
161.0607 C10H9O2- 1 161.0608 -0.95
165.0557 C9H9O3- 1 165.0557 -0.15
171.0454 C11H7O2- 1 171.0452 1.33
173.0609 C11H9O2- 1 173.0608 0.29
181.0659 C13H9O- 1 181.0659 0.03
183.0814 C13H11O- 1 183.0815 -0.52
189.0558 C11H9O3- 1 189.0557 0.17
195.0817 C14H11O- 1 195.0815 1.02
211.1125 C15H15O- 1 211.1128 -1.74
225.1287 C16H17O- 1 225.1285 0.89
235.1131 C17H15O- 1 235.1128 1.12
237.0924 C16H13O2- 1 237.0921 1.3
249.0928 C17H13O2- 1 249.0921 2.98
251.1078 C17H15O2- 1 251.1078 0.36
253.1234 C17H17O2- 1 253.1234 0.08
279.1032 C18H15O3- 1 279.1027 1.78
297.1131 C18H17O4- 1 297.1132 -0.41
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
57.0346 3458.8 1
65.0397 21818.2 10
79.0553 13500 6
81.0345 3052.8 1
91.0555 5700.2 2
92.0269 7259.9 3
93.0346 60854.2 28
95.0139 8231 3
95.0503 8686.3 4
103.0554 3302.7 1
106.0424 30213.2 14
107.0502 2101890.2 999
108.0217 27173.2 12
109.0294 11872.9 5
109.0659 31316.1 14
117.0346 3695.9 1
119.0502 625661.1 297
120.0581 15387.8 7
121.0295 239528.9 113
121.0659 947603 450
130.0424 37839.2 17
131.0502 214116.1 101
132.0581 92979.2 44
133.0659 255480.9 121
135.045 21024.7 9
136.0168 3173.2 1
137.0245 14711.6 6
143.0502 76437.3 36
144.0581 7177.3 3
145.0659 381244.3 181
146.0737 99597.5 47
147.0452 137389 65
149.0606 6687.7 3
152.0479 14539.6 6
157.066 14943.2 7
158.0375 7607.9 3
159.0452 19276.5 9
159.0815 16246.7 7
161.0607 10672.3 5
165.0557 171038.5 81
171.0454 7472.7 3
173.0609 2549.7 1
181.0659 3626.1 1
183.0814 6321.8 3
189.0558 657502.9 312
195.0817 10994.1 5
211.1125 4121.4 1
225.1287 3096.4 1
235.1131 8605.9 4
237.0924 2603.2 1
249.0928 4232.7 2
251.1078 130439.7 61
253.1234 1231560.9 585
279.1032 6248.1 2
297.1131 149934.7 71
//
