ACCESSION: MSBNK-RIKEN-PR302576
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$SPLASH: splash10-00di-0292620000-f7ed93586dbbec755ec5
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  71.05067 21.0 21
  85.02936 26.0 26
  85.03379 26.0 26
  129.03694 21.0 21
  129.05566 125.0 125
  130.05421 31.0 31
  147.06355 28.0 28
  147.07489 21.0 21
  147.08466 27.0 27
  148.07108 22.0 22
  149.06099 23.0 23
  153.01027 51.0 51
  153.02354 50.0 50
  165.01224 25.0 25
  177.01585 26.0 26
  179.03212 30.0 30
  195.02209 128.0 128
  217.04118 26.0 26
  219.01534 31.0 31
  219.03549 21.0 21
  231.06432 42.0 42
  246.05789 19.0 19
  263.04144 30.0 30
  263.05048 47.0 47
  264.05347 27.0 27
  271.0484 87.0 87
  271.06125 154.0 154
  271.07233 39.0 39
  272.06537 34.0 34
  273.04987 58.0 58
  273.07324 1000.0 999
  273.10281 18.0 18
  274.06561 26.0 26
  274.08627 84.0 84
  275.07837 34.0 34
  275.0882 23.0 23
  281.06412 48.0 48
  285.07327 18.0 18
  297.06409 18.0 18
  299.07669 42.0 42
  315.07367 36.0 36
  315.09741 72.0 72
  316.09595 19.0 19
  339.07355 18.0 18
  339.0957 27.0 27
  340.07947 19.0 19
  347.09698 27.0 27
  352.08798 26.0 26
  365.11441 21.0 21
  366.11206 27.0 27
  367.09348 35.0 35
  369.08286 25.0 25
  369.10452 29.0 29
  383.09415 98.0 98
  383.11996 29.0 29
  384.11523 42.0 42
  385.10214 32.0 32
  399.11081 21.0 21
  401.12741 143.0 143
  407.25375 22.0 22
  417.11163 38.0 38
  418.28278 30.0 30
  419.12964 252.0 252
  419.15173 99.0 99
  420.09543 19.0 19
  420.11783 69.0 69
  420.147 76.0 76
  421.13754 21.0 21
  433.116 146.0 146
  433.36014 22.0 22
  434.10037 55.0 55
  434.11755 19.0 19
  435.11285 113.0 113
  435.13034 59.0 59
  435.15555 19.0 19
  436.13034 52.0 52
  436.14297 38.0 38
  437.12262 21.0 21
  459.15442 18.0 18
  519.38068 21.0 21
  528.16547 37.0 37
  545.15991 31.0 31
  549.01068 22.0 22
  579.16461 54.0 54
  580.16443 64.0 64
  580.19159 74.0 74
  581.18335 248.0 248
//