ACCESSION: MSBNK-RIKEN-PR309246
RECORD_TITLE: Datiscetin-3-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: Annotation level-1

CH$NAME: Datiscetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=CC=C5(O)
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY BJJCTXDEJUWVIC-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 NEGATIVE
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 4.1
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 593.15119

PK$SPLASH: splash10-000l-0190040000-e85496bfc176a905f81e
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  81.46906 24.0 2
  83.01349 20.0 2
  94.82883 22.0 2
  101.02658 20.0 2
  103.03227 40.0 4
  107.01347 41.0 4
  124.01937 63.0 6
  125.02302 434.0 41
  126.02801 24.0 2
  133.0271 76.0 7
  135.01022 23.0 2
  136.01407 46.0 4
  143.04955 91.0 9
  145.06343 20.0 2
  145.6067 24.0 2
  147.70084 37.0 3
  149.02014 42.0 4
  151.00237 361.0 34
  153.00758 27.0 3
  153.01598 25.0 2
  159.03946 21.0 2
  163.00401 19.0 2
  163.03276 27.0 3
  164.01274 22.0 2
  165.01404 72.0 7
  166.12907 20.0 2
  168.04796 20.0 2
  169.06628 28.0 3
  169.07681 28.0 3
  171.04526 88.0 8
  175.04132 24.0 2
  177.01166 30.0 3
  177.02141 76.0 7
  178.99852 24.0 2
  181.0027 18.0 2
  181.01295 39.0 4
  183.03764 25.0 2
  185.06425 21.0 2
  187.04356 22.0 2
  191.99664 46.0 4
  195.04619 41.0 4
  198.0696 24.0 2
  199.03993 62.0 6
  199.04988 17.0 2
  200.04373 19.0 2
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  204.95457 66.0 6
  209.06131 25.0 2
  210.16327 36.0 3
  211.02757 18.0 2
  213.04646 195.0 18
  213.05663 178.0 17
  214.05893 102.0 10
  223.04445 31.0 3
  225.02541 32.0 3
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  237.77719 20.0 2
  239.0293 27.0 3
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  257.04779 67.0 6
  258.38309 18.0 2
  267.03036 618.0 58
  268.02579 93.0 9
  268.04272 106.0 10
  284.03094 1516.0 143
  284.98199 30.0 3
  285.0394 10611.0 999
  286.04309 1792.0 169
  287.04474 326.0 31
  288.5325 20.0 2
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  327.06021 153.0 14
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  593.15179 7817.0 736
  593.20892 45.0 4
//