ACCESSION: MSBNK-RIKEN-PR309322
RECORD_TITLE: Flavanone base + 4O, O-Hex, C-Pen; 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$NAME: Flavanone base + 4O, O-Hex, C-Pen
CH$COMPOUND_CLASS: Flavanone C,O-glycosides
CH$FORMULA: C₂₆H₃₀O₁₅
CH$EXACT_MASS: 582.511
CH$SMILES: OCC1OC(OC2=CC(O)=C(C3OCC(O)C(O)C3O)C3=C2C(=O)CC(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C26H30O15/c27-6-16-20(34)21(35)23(37)26(41-16)40-15-5-12(31)18(25-22(36)19(33)13(32)7-38-25)24-17(15)11(30)4-14(39-24)8-1-2-9(28)10(29)3-8/h1-3,5,13-14,16,19-23,25-29,31-37H,4,6-7H2
CH$LINK: INCHIKEY QETQPQDBDULWLC-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 3.2
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 581.1502

PK$SPLASH: splash10-001r-0293360000-d26056b3166ec10e68e0
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  104.62291 18.0 8
  105.21003 20.0 9
  109.02637 18.0 8
  123.04985 21.0 10
  135.04578 20.0 9
  136.05325 23.0 11
  151.0428 20.0 9
  153.05592 20.0 9
  167.03459 235.0 108
  168.0275 30.0 14
  168.03876 42.0 19
  177.05405 46.0 21
  179.0251 20.0 9
  179.03487 38.0 17
  181.04912 21.0 10
  183.03018 23.0 11
  189.50294 18.0 8
  191.02942 38.0 17
  195.07355 20.0 9
  196.40324 24.0 11
  197.04285 106.0 49
  197.05016 33.0 15
  207.02878 18.0 8
  207.37573 19.0 9
  209.04501 743.0 342
  210.04546 65.0 30
  214.24866 20.0 9
  216.83795 33.0 15
  217.04323 20.0 9
  219.06781 25.0 11
  221.03938 18.0 8
  221.0507 24.0 11
  223.05829 18.0 8
  234.82617 28.0 13
  237.08858 20.0 9
  239.00026 19.0 9
  239.05322 1161.0 534
  239.07619 35.0 16
  240.05777 82.0 38
  240.06862 39.0 18
  241.04805 18.0 8
  241.06206 36.0 17
  251.0491 23.0 11
  251.06404 18.0 8
  257.06 18.0 8
  265.07452 21.0 10
  269.06738 366.0 168
  274.7355 33.0 15
  281.0752 46.0 21
  289.04074 24.0 11
  299.07495 238.0 109
  300.07928 22.0 10
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  311.07355 42.0 19
  311.08548 27.0 12
  313.07547 36.0 17
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  329.09055 117.0 54
  330.07111 26.0 12
  330.09189 36.0 17
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  342.09384 18.0 8
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  359.09335 36.0 17
  371.05682 19.0 9
  371.07651 411.0 189
  372.08389 73.0 34
  383.091 18.0 8
  384.06964 46.0 21
  397.08267 18.0 8
  401.08344 288.0 132
  401.10455 62.0 29
  402.08374 23.0 11
  403.09351 37.0 17
  413.09988 18.0 8
  414.08826 28.0 13
  419.11487 83.0 38
  431.09863 38.0 17
  432.09848 19.0 9
  443.09549 20.0 9
  443.11047 19.0 9
  461.10904 317.0 146
  461.13287 18.0 8
  462.09241 17.0 8
  462.10931 59.0 27
  462.13376 18.0 8
  463.12094 18.0 8
  473.11066 20.0 9
  476.67749 20.0 9
  491.11734 157.0 72
  491.13843 20.0 9
  492.1304 68.0 31
  493.11899 18.0 8
  563.15155 20.0 9
  564.14301 19.0 9
  581.0213 18.0 8
  581.15125 2173.0 999
//