ACCESSION: MSBNK-RIKEN-PR307091
RECORD_TITLE: NP-000002(10); 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$NAME: NP-000002(10)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
CH$LINK: INCHIKEY FIAAVMJLAGNUKW-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.3031
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 593.15119384783

PK$SPLASH: splash10-0002-0395000000-d240efea00562a5f93f2
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  91.05528 13.0 13
  93.03423 17.0 17
  95.00867 19.0 19
  96.53137 15.0 15
  97.02898 14.0 14
  107.01325 18.0 18
  107.04922 12.0 12
  109.02693 23.0 23
  115.0537 17.0 17
  117.03068 34.0 34
  117.03503 69.0 69
  119.04697 34.0 34
  123.00523 19.0 19
  132.05391 13.0 13
  132.05966 17.0 17
  133.02946 10.0 10
  133.07004 17.0 17
  135.04683 56.0 56
  147.04523 15.0 15
  149.02068 14.0 14
  150.06677 11.0 11
  156.03857 13.0 13
  159.04982 12.0 12
  160.0536 12.0 12
  161.0183 10.0 10
  161.02536 33.0 33
  161.04895 11.0 11
  161.06183 48.0 48
  163.03871 11.0 11
  165.01506 12.0 12
  173.02393 29.0 29
  173.03075 13.0 13
  173.05753 37.0 37
  173.23227 25.0 25
  174.03102 11.0 11
  175.03519 68.0 68
  177.02208 17.0 17
  177.05307 46.0 46
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  187.03874 24.0 24
  188.03505 15.0 15
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//