MassBank Record: MSBNK-RIKEN-PR310862
ACCESSION: MSBNK-RIKEN-PR310862
RECORD_TITLE: Isoflavone base + 2O, O-Hex; 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: Annotation level-3
CH$NAME: Isoflavone base + 2O, O-Hex
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C21H20O9
CH$EXACT_MASS: 416.382
CH$SMILES: O=C2C(=COC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=3)C4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
CH$LINK: INCHIKEY
KYQZWONCHDNPDP-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.65
AC$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$FOCUSED_ION: PRECURSOR_M/Z 417.1175
PK$SPLASH: splash10-0a4i-0090100000-2b7b5aa11547eec1f60d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
137.02155 21.0 10
137.03116 34.0 16
152.66402 17.0 8
159.08669 17.0 8
166.03929 19.0 9
181.06845 53.0 25
189.12291 46.0 21
199.0697 17.0 8
200.08704 20.0 9
202.13036 17.0 8
216.49768 21.0 10
227.06329 17.0 8
254.06082 27.0 13
255.01907 21.0 10
255.06416 2142.0 999
255.0865 52.0 24
256.05692 59.0 28
256.07141 218.0 102
271.09314 17.0 8
361.1806 17.0 8
373.06024 20.0 9
395.42459 28.0 13
417.10205 40.0 19
417.12042 280.0 131
417.1351 113.0 53
//