MassBank Record: MSBNK-RIKEN-PR304023
ACCESSION: MSBNK-RIKEN-PR304023
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-0980000000-55dabbde9274afb6b9f1
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
77.03601 13.0 13
79.05217 6.0 6
91.05675 6.0 6
93.07216 12.0 12
103.0606 6.0 6
104.05602 6.0 6
105.06899 66.0 66
105.07639 12.0 12
106.07372 6.0 6
107.03842 29.0 29
107.04984 464.0 464
108.04505 9.0 9
108.05126 9.0 9
108.05738 13.0 13
109.05782 6.0 6
115.05209 11.0 11
115.0595 10.0 10
116.06074 6.0 6
117.07267 6.0 6
119.04706 6.0 6
121.03803 11.0 11
121.06314 44.0 44
127.04512 8.0 8
131.03996 7.0 7
131.05086 15.0 15
131.08728 23.0 23
132.05748 9.0 9
133.04449 6.0 6
133.06569 1000.0 999
134.06483 40.0 40
134.07108 84.0 84
135.04404 13.0 13
135.05141 7.0 7
135.07648 12.0 12
141.07204 8.0 8
142.07175 6.0 6
143.97803 9.0 9
144.04761 6.0 6
144.06909 6.0 6
145.05731 32.0 32
145.06799 74.0 74
146.06682 6.0 6
146.07674 6.0 6
147.08307 7.0 7
149.0383 6.0 6
149.05058 16.0 16
149.06213 74.0 74
150.05753 6.0 6
150.06377 7.0 7
159.0408 8.0 8
159.07985 31.0 31
161.06377 6.0 6
170.08675 6.0 6
175.06509 8.0 8
175.08434 6.0 6
176.08199 7.0 7
181.05617 6.0 6
187.07219 7.0 7
187.0807 10.0 10
187.85112 7.0 7
191.07927 7.0 7
202.07591 16.0 16
203.0891 6.0 6
207.11557 6.0 6
215.08368 6.0 6
216.09641 12.0 12
217.06584 14.0 14
217.1008 12.0 12
218.0672 6.0 6
219.08145 6.0 6
220.064 6.0 6
220.09416 6.0 6
226.07315 8.0 8
234.10953 7.0 7
235.10051 11.0 11
235.11247 64.0 64
236.11667 11.0 11
245.09747 104.0 104
246.08377 6.0 6
246.1031 6.0 6
246.11261 7.0 7
248.08507 47.0 47
249.09372 6.0 6
254.12274 6.0 6
261.11002 7.0 7
263.08392 6.0 6
263.10736 307.0 307
264.11633 26.0 26
264.12561 7.0 7
281.06799 6.0 6
281.09567 6.0 6
281.11758 497.0 497
281.14343 6.0 6
281.51767 7.0 7
282.08459 6.0 6
282.10568 13.0 13
282.12238 72.0 72
282.13266 14.0 14
283.1304 8.0 8
298.8653 6.0 6
299.1301 692.0 691
//