ACCESSION: MSBNK-RIKEN-PR302606
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$SPLASH: splash10-00si-0011950000-5157e75afa6a8d845570
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  69.036 22.0 22
  112.66885 16.0 16
  129.05199 65.0 65
  129.05891 17.0 17
  147.06479 57.0 57
  170.54979 26.0 26
  210.74155 23.0 23
  263.05118 14.0 14
  273.04401 14.0 14
  273.07574 339.0 339
  273.09125 16.0 16
  274.08646 15.0 15
  275.07602 16.0 16
  306.65848 29.0 29
  315.08762 95.0 95
  316.09741 36.0 36
  339.09702 22.0 22
  340.98917 34.0 34
  381.09381 24.0 24
  383.11301 53.0 53
  401.12683 219.0 219
  401.14722 38.0 38
  402.12091 14.0 14
  402.1395 29.0 29
  417.08777 16.0 16
  417.10886 42.0 42
  417.13058 18.0 18
  418.10544 19.0 19
  418.12192 18.0 18
  419.10715 51.0 51
  419.13486 703.0 702
  420.0524 26.0 26
  420.13376 179.0 179
  420.16071 19.0 19
  421.14264 19.0 19
  433.12192 41.0 41
  435.08173 22.0 22
  435.09567 32.0 32
  435.13235 326.0 326
  436.12775 73.0 73
  436.40222 24.0 24
  437.12433 22.0 22
  443.10413 19.0 19
  443.14676 34.0 34
  459.11343 16.0 16
  459.15775 25.0 25
  461.13068 45.0 45
  462.0701 26.0 26
  481.07901 36.0 36
  528.16998 22.0 22
  545.15375 82.0 82
  547.164 24.0 24
  563.10193 21.0 21
  563.18414 48.0 48
  564.13898 18.0 18
  564.16003 17.0 17
  579.08936 22.0 22
  579.10431 14.0 14
  579.16443 58.0 58
  580.17621 19.0 19
  581.12482 14.0 14
  581.18671 1000.0 999
//