ACCESSION: MSBNK-LCSB-LU048356
RECORD_TITLE: Enterolactone; LC-ESI-QFT; MS2; CE: 90; 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 3951
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3949
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12151847.43506
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$SPLASH: splash10-0aw9-1900000000-fccb815a3639fab5fe88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.23
  67.019 C4H3O- 1 67.0189 0.45
  79.0553 C6H7- 1 79.0553 0.17
  82.006 C4H2O2- 1 82.006 -0.13
  91.0554 C7H7- 1 91.0553 0.68
  92.0268 C6H4O- 1 92.0268 0.59
  93.0346 C6H5O- 1 93.0346 -0.13
  93.0711 C7H9- 1 93.071 1
  95.0138 C5H3O2- 1 95.0139 -0.33
  95.0503 C6H7O- 1 95.0502 0.3
  102.0476 C8H6- 1 102.0475 0.5
  103.0553 C8H7- 1 103.0553 -0.08
  106.0424 C7H6O- 1 106.0424 0.11
  107.0503 C7H7O- 1 107.0502 0.13
  108.0217 C6H4O2- 1 108.0217 0.31
  109.0295 C6H5O2- 1 109.0295 -0.29
  115.0554 C9H7- 1 115.0553 0.24
  117.0346 C8H5O- 1 117.0346 0.19
  119.0502 C8H7O- 1 119.0502 -0.06
  121.0295 C7H5O2- 1 121.0295 0.07
  121.0659 C8H9O- 1 121.0659 -0.31
  123.0088 C6H3O3- 1 123.0088 -0.04
  130.0424 C9H6O- 1 130.0424 -0.05
  131.0502 C9H7O- 1 131.0502 -0.02
  132.0581 C9H8O- 1 132.0581 0.12
  133.0659 C9H9O- 1 133.0659 0.15
  136.0166 C7H4O3- 1 136.0166 -0.11
  137.0243 C7H5O3- 1 137.0244 -0.64
  143.0502 C10H7O- 1 143.0502 -0.09
  144.058 C10H8O- 1 144.0581 -0.38
  145.0296 C9H5O2- 1 145.0295 0.44
  145.0659 C10H9O- 1 145.0659 0.17
  146.0374 C9H6O2- 1 146.0373 0.56
  147.0452 C9H7O2- 1 147.0452 0.37
  157.0659 C11H9O- 1 157.0659 -0.23
  158.0375 C10H6O2- 1 158.0373 1
  159.0451 C10H7O2- 1 159.0452 -0.13
  159.0813 C11H11O- 1 159.0815 -1.72
  161.0609 C10H9O2- 1 161.0608 0.47
  171.0452 C11H7O2- 1 171.0452 0.17
  173.0611 C11H9O2- 1 173.0608 1.52
  178.0271 C9H6O4- 1 178.0272 -0.56
  181.0656 C13H9O- 1 181.0659 -1.74
  183.0817 C13H11O- 1 183.0815 0.65
  185.0608 C12H9O2- 1 185.0608 -0.27
  189.0554 C11H9O3- 1 189.0557 -1.85
  237.0927 C16H13O2- 1 237.0921 2.52
  251.1079 C17H15O2- 1 251.1078 0.49
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  65.0397 210057 294
  67.019 27157.8 38
  79.0553 82496.9 115
  82.006 4289.7 6
  91.0554 16890.2 23
  92.0268 8436.6 11
  93.0346 32465.1 45
  93.0711 3129.8 4
  95.0138 21490.5 30
  95.0503 7056.9 9
  102.0476 10031.7 14
  103.0553 15724 22
  106.0424 30572.4 42
  107.0503 713058.2 999
  108.0217 61048.3 85
  109.0295 5911.5 8
  115.0554 10885.1 15
  117.0346 8829.9 12
  119.0502 346724.9 485
  121.0295 394547.8 552
  121.0659 47707.7 66
  123.0088 3145.2 4
  130.0424 126922.7 177
  131.0502 158337.7 221
  132.0581 3386 4
  133.0659 76273.8 106
  136.0166 8144.7 11
  137.0243 24020.3 33
  143.0502 172001.7 240
  144.058 5900.8 8
  145.0296 33996.7 47
  145.0659 80102.6 112
  146.0374 4188.5 5
  147.0452 32028.6 44
  157.0659 10543.6 14
  158.0375 8755.7 12
  159.0451 27941.2 39
  159.0813 3245.5 4
  161.0609 4416.1 6
  171.0452 4356.3 6
  173.0611 6025.2 8
  178.0271 2244 3
  181.0656 3643.7 5
  183.0817 2826.3 3
  185.0608 2834.4 3
  189.0554 2697.9 3
  237.0927 2874.8 4
  251.1079 2917.3 4
//