ACCESSION: MSBNK-LCSB-LU048352
RECORD_TITLE: Enterolactone; LC-ESI-QFT; MS2; CE: 30; 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 3939
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3935
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10296977.86328
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$SPLASH: splash10-0f6t-0690000000-336c590526eaa433af4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -0.47
  81.0345 C5H5O- 1 81.0346 -1.27
  91.0553 C7H7- 1 91.0553 -0.25
  93.0346 C6H5O- 1 93.0346 0.03
  95.0141 C5H3O2- 1 95.0139 2.96
  95.0504 C6H7O- 1 95.0502 1.18
  106.0427 C7H6O- 1 106.0424 2.98
  107.0503 C7H7O- 1 107.0502 0.27
  108.022 C6H4O2- 1 108.0217 2.71
  109.0659 C7H9O- 1 109.0659 -0.09
  117.0346 C8H5O- 1 117.0346 0.06
  119.0502 C8H7O- 1 119.0502 0
  120.0581 C8H8O- 1 120.0581 -0.09
  121.0296 C7H5O2- 1 121.0295 1.02
  121.0659 C8H9O- 1 121.0659 0.26
  130.0425 C9H6O- 1 130.0424 0.3
  131.0503 C9H7O- 1 131.0502 0.21
  132.0581 C9H8O- 1 132.0581 0.24
  133.0658 C9H9O- 1 133.0659 -0.43
  135.0451 C8H7O2- 1 135.0452 -0.31
  143.0501 C10H7O- 1 143.0502 -1.26
  145.0659 C10H9O- 1 145.0659 0.17
  146.0739 C10H10O- 1 146.0737 1.13
  147.0452 C9H7O2- 1 147.0452 0.37
  152.0477 C8H8O3- 1 152.0479 -1
  159.0455 C10H7O2- 1 159.0452 2.36
  159.0814 C11H11O- 1 159.0815 -0.96
  165.0557 C9H9O3- 1 165.0557 0.03
  183.0813 C13H11O- 1 183.0815 -1.35
  189.0558 C11H9O3- 1 189.0557 0.33
  195.0812 C14H11O- 1 195.0815 -1.56
  235.1127 C17H15O- 1 235.1128 -0.56
  251.1079 C17H15O2- 1 251.1078 0.55
  253.1235 C17H17O2- 1 253.1234 0.26
  279.103 C18H15O3- 1 279.1027 1.01
  297.1132 C18H17O4- 1 297.1132 -0.1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0396 3125.2 1
  81.0345 3735.2 1
  91.0553 5272.6 1
  93.0346 27864.5 9
  95.0141 2847.6 1
  95.0504 5550.3 1
  106.0427 8524.6 3
  107.0503 968825.8 343
  108.022 4756.3 1
  109.0659 16211.7 5
  117.0346 7453.3 2
  119.0502 455459.9 161
  120.0581 12108.7 4
  121.0296 40968.7 14
  121.0659 354462.9 125
  130.0425 5476 1
  131.0503 105664.5 37
  132.0581 39517.3 14
  133.0658 80106.4 28
  135.0451 9141.1 3
  143.0501 23008.5 8
  145.0659 157320 55
  146.0739 35400.3 12
  147.0452 91649.5 32
  152.0477 7298.9 2
  159.0455 3810.9 1
  159.0814 5700.4 2
  165.0557 517915 183
  183.0813 4119.2 1
  189.0558 727342.2 257
  195.0812 7593.1 2
  235.1127 5416.8 1
  251.1079 122008.4 43
  253.1235 1955671 693
  279.103 8237.3 2
  297.1132 2817316.2 999
//