MassBank Record: MSBNK-RIKEN-PR307901
ACCESSION: MSBNK-RIKEN-PR307901
RECORD_TITLE: Enterodiol; 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$NAME: Enterodiol
CH$COMPOUND_CLASS: Dibenzylbutanediol lignans
CH$FORMULA: C18H22O4
CH$EXACT_MASS: 302.37
CH$SMILES: OCC(CC1=CC(O)=CC=C1)C(CO)CC1=CC(O)=CC=C1
CH$IUPAC: InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2
CH$LINK: INCHIKEY
DWONJCNDULPHLV-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 5.242133
AC$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$FOCUSED_ION: PRECURSOR_M/Z 301.14453274783
PK$SPLASH: splash10-0zfr-0960000000-b25c1d955a9d8de4a634
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
93.03014 12.0 12
93.03466 14.0 14
95.05006 12.0 12
106.04184 674.0 673
107.04858 432.0 432
108.0526 23.0 23
109.06585 140.0 140
110.06651 9.0 9
119.05051 59.0 59
121.06284 22.0 22
123.82056 6.0 6
130.03987 15.0 15
131.04787 76.0 76
132.04988 8.0 8
133.06425 180.0 180
134.07051 8.0 8
143.05034 7.0 7
144.05278 10.0 10
144.05972 9.0 9
145.06372 80.0 80
146.05685 5.0 5
146.07335 232.0 232
147.07869 38.0 38
148.08163 8.0 8
149.05937 59.0 59
157.06767 6.0 6
159.07925 18.0 18
160.0524 10.0 10
161.05913 34.0 34
163.07578 23.0 23
173.05856 7.0 7
239.10672 10.0 10
241.12115 60.0 60
242.12762 12.0 12
243.13722 7.0 7
251.10454 14.0 14
251.1145 12.0 12
252.10405 6.0 6
253.12286 1000.0 999
254.12502 257.0 257
255.1254 19.0 19
271.13501 145.0 145
272.13864 23.0 23
273.13306 6.0 6
301.14377 40.0 40
//