ACCESSION: MSBNK-LCSB-LU048351
RECORD_TITLE: Enterolactone; LC-ESI-QFT; MS2; CE: 15; 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 3937
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 10180081.90479
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$SPLASH: splash10-0002-0090000000-4e05e173ce3552ba2752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0502 C7H7O- 1 107.0502 -0.8
  119.0502 C8H7O- 1 119.0502 -0.58
  121.0658 C8H9O- 1 121.0659 -0.88
  131.0503 C9H7O- 1 131.0502 0.56
  145.0657 C10H9O- 1 145.0659 -1.31
  147.0455 C9H7O2- 1 147.0452 2.03
  165.0557 C9H9O3- 1 165.0557 -0.34
  189.0558 C11H9O3- 1 189.0557 0.33
  251.1075 C17H15O2- 1 251.1078 -0.91
  253.1235 C17H17O2- 1 253.1234 0.38
  297.1131 C18H17O4- 1 297.1132 -0.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0502 71095.5 9
  119.0502 41780.1 5
  121.0658 19183.7 2
  131.0503 11597.4 1
  145.0657 11640.2 1
  147.0455 7457.3 1
  165.0557 111739.9 15
  189.0558 112572.9 15
  251.1075 17326.3 2
  253.1235 305770.2 42
  297.1131 7204374 999
//