ACCESSION: MSBNK-RIKEN-PR310878
RECORD_TITLE: Isoflavone base + 1O, 1MeO, O-Hex+C7H12NO; 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$NAME: Isoflavone base + 1O, 1MeO, O-Hex+C7H12NO
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₂₉H₃₃NO₁₀
CH$EXACT_MASS: 555.58
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC4CCNCC4)C(O)C(O)C3O)=CC=C2C1=O
CH$IUPAC: InChI=1S/C29H33NO10/c1-36-18-4-2-17(3-5-18)21-14-37-22-13-19(6-7-20(22)25(21)32)39-29-28(35)27(34)26(33)23(40-29)15-38-24(31)12-16-8-10-30-11-9-16/h2-7,13-14,16,23,26-30,33-35H,8-12,15H2,1H3
CH$LINK: INCHIKEY PNOLBYVRLYUCIC-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 4.67
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 556.2173

PK$SPLASH: splash10-0aor-0070090000-eb0b4a2f2f4b379794c5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  84.08136 80.0 16
  103.05354 21.0 4
  124.07599 20.0 4
  126.09225 25.0 5
  142.08575 18.0 4
  144.06207 22.0 4
  144.10391 99.0 20
  195.67067 32.0 6
  210.05286 19.0 4
  216.12343 18.0 4
  226.06546 22.0 4
  229.65158 35.0 7
  237.04391 17.0 3
  246.14955 25.0 5
  254.05649 25.0 5
  254.07047 30.0 6
  255.06068 17.0 3
  269.03433 41.0 8
  269.04507 23.0 5
  269.08228 3002.0 606
  270.08398 766.0 155
  270.11758 22.0 4
  271.07037 18.0 4
  271.10068 21.0 4
  272.34772 17.0 3
  287.13187 27.0 5
  288.14798 165.0 33
  289.14667 85.0 17
  313.41809 20.0 4
  350.12088 20.0 4
  405.07623 17.0 3
  555.57788 18.0 4
  556.05444 17.0 3
  556.07977 18.0 4
  556.14642 43.0 9
  556.17352 142.0 29
  556.21881 4948.0 999
//