ACCESSION: MSBNK-RIKEN-PR305602
RECORD_TITLE: Myricetin; 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$NAME: Myricetin
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.237
CH$SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-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 4.661467
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 317.03029084783

PK$SPLASH: splash10-0k9i-0920000000-7b4ee82f9e321b79074b
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  63.02234 157.0 157
  65.00398 54.0 54
  81.0332 35.0 35
  83.01133 82.0 82
  93.02959 31.0 31
  107.01382 609.0 608
  107.139 54.0 54
  109.02901 307.0 307
  109.99349 42.0 42
  110.03143 54.0 54
  115.05688 75.0 75
  118.03342 51.0 51
  124.01317 35.0 35
  125.01885 103.0 103
  125.03946 79.0 79
  135.00674 84.0 84
  137.02295 759.0 758
  138.02238 37.0 37
  139.00764 37.0 37
  141.02728 47.0 47
  144.04808 49.0 49
  145.0294 42.0 42
  146.02922 49.0 49
  147.04865 37.0 37
  149.02347 65.0 65
  151.0018 1000.0 999
  152.00026 31.0 31
  153.00899 49.0 49
  153.03821 52.0 52
  158.03387 72.0 72
  159.04692 92.0 92
  160.05452 45.0 45
  164.00458 58.0 58
  165.01605 37.0 37
  169.02901 37.0 37
  171.04123 84.0 84
  173.02841 40.0 40
  175.03319 45.0 45
  178.99844 98.0 98
  183.05124 42.0 42
  185.02757 124.0 124
  187.03333 131.0 131
  188.00943 31.0 31
  190.02879 40.0 40
  203.03746 110.0 110
  204.03647 35.0 35
  213.01068 79.0 79
  214.01204 37.0 37
  214.02699 47.0 47
  216.03342 92.0 92
  217.01309 37.0 37
  219.03481 49.0 49
  231.02078 37.0 37
  241.01147 47.0 47
  243.02695 35.0 35
  243.04999 49.0 49
  243.99297 47.0 47
  244.03877 59.0 59
  261.04919 51.0 51
  271.01434 35.0 35
  271.03342 98.0 98
  287.01019 108.0 108
  315.79568 31.0 31
//