ACCESSION: MSBNK-RIKEN-PR302564
RECORD_TITLE: Naringenin-7-O-rutinoside; 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$NAME: Naringenin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.539
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY HXTFHSYLYXVTHC-AJHDJQPGSA-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 4.2816
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 581.1864822

PK$SPLASH: splash10-00di-1291000000-1e1d4a77755d2d6a534c
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  71.04673 102.0 102
  71.05077 45.0 45
  83.04938 20.0 20
  85.02266 61.0 61
  85.03059 101.0 101
  86.0351 31.0 31
  129.0506 31.0 31
  129.05525 66.0 66
  147.05882 14.0 14
  147.06683 31.0 31
  153.02121 70.0 70
  177.01437 15.0 15
  189.01649 42.0 42
  195.02472 102.0 102
  195.03529 30.0 30
  219.02435 28.0 28
  219.03111 61.0 61
  220.03307 12.0 12
  231.0612 12.0 12
  233.04602 15.0 15
  245.03952 13.0 13
  255.05449 17.0 17
  261.0419 21.0 21
  263.04187 16.0 16
  263.05563 13.0 13
  271.0484 42.0 42
  271.06378 61.0 61
  273.01065 15.0 15
  273.03574 36.0 36
  273.04944 40.0 40
  273.0737 1000.0 999
  274.05835 28.0 28
  274.08215 114.0 114
  274.09457 98.0 98
  281.05255 17.0 17
  285.07523 66.0 66
  285.08459 31.0 31
  292.06009 14.0 14
  297.0647 15.0 15
  297.08365 14.0 14
  309.08246 23.0 23
  328.09213 26.0 26
  339.05469 14.0 14
  339.08136 31.0 31
  339.09637 20.0 20
  340.09473 19.0 19
  351.08044 14.0 14
  363.07858 14.0 14
  363.10196 15.0 15
  365.08951 40.0 40
  365.94214 13.0 13
  381.0799 14.0 14
  383.13602 38.0 38
  389.09286 19.0 19
  435.11932 14.0 14
  435.14462 17.0 17
  465.12146 18.0 18
//