ACCESSION: MSBNK-RIKEN-PR304019
RECORD_TITLE: Enterolactone; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Enterolactone
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C₁₈H₁₈O₄
CH$EXACT_MASS: 298.338
CH$SMILES: OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC(O)=CC=C2)=C1
CH$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+/m1/s1
CH$LINK: INCHIKEY HVDGDHBAMCBBLR-PBHICJAKSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.179266
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1277855

PK$SPLASH: splash10-001j-0980000000-9402e15effc78777227d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  79.0594 11.0 11
  91.05508 17.0 17
  93.0714 6.0 6
  105.07119 69.0 69
  107.05016 532.0 531
  107.45247 5.0 5
  107.57131 6.0 6
  108.05618 41.0 41
  108.06231 16.0 16
  109.06209 5.0 5
  115.05108 6.0 6
  117.0683 6.0 6
  117.0784 9.0 9
  119.05145 9.0 9
  121.02457 6.0 6
  121.06055 6.0 6
  121.06668 6.0 6
  122.06677 13.0 13
  127.05442 5.0 5
  133.06566 1000.0 999
  133.10837 6.0 6
  134.06781 91.0 91
  134.45442 6.0 6
  135.04437 11.0 11
  135.0752 6.0 6
  136.0759 5.0 5
  142.06699 6.0 6
  144.06001 6.0 6
  145.04175 6.0 6
  145.06659 109.0 109
  146.06877 7.0 7
  149.05774 57.0 57
  149.06432 22.0 22
  150.05612 9.0 9
  150.06166 25.0 25
  157.0612 8.0 8
  158.07515 7.0 7
  159.0369 5.0 5
  159.08226 20.0 20
  161.05479 7.0 7
  161.07179 5.0 5
  168.04881 5.0 5
  173.05902 6.0 6
  187.07463 20.0 20
  190.05376 5.0 5
  190.08481 6.0 6
  192.09506 7.0 7
  195.08281 6.0 6
  202.07581 6.0 6
  202.08365 12.0 12
  202.52707 7.0 7
  207.11575 6.0 6
  215.06589 6.0 6
  217.10364 16.0 16
  221.10019 13.0 13
  227.08308 5.0 5
  231.05588 7.0 7
  231.06598 5.0 5
  231.09103 6.0 6
  235.0746 7.0 7
  235.11407 30.0 30
  235.12233 13.0 13
  236.11389 6.0 6
  244.08519 6.0 6
  245.07883 11.0 11
  245.09375 24.0 24
  245.10355 28.0 28
  246.09435 12.0 12
  248.09273 20.0 20
  253.1214 7.0 7
  254.11618 5.0 5
  254.13583 9.0 9
  260.06143 21.0 21
  263.0733 6.0 6
  263.10696 294.0 294
  264.10388 84.0 84
  264.11453 50.0 50
  265.10864 8.0 8
  275.75293 6.0 6
  278.90747 11.0 11
  281.11752 557.0 556
  281.1412 6.0 6
  281.16776 7.0 7
  281.98831 5.0 5
  282.12158 81.0 81
  283.09238 6.0 6
  283.11395 12.0 12
  286.76981 10.0 10
  289.76611 8.0 8
  299.12839 747.0 746
//