ACCESSION: MSBNK-RIKEN-PR302385
RECORD_TITLE: Sakuranetin; 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$NAME: Sakuranetin
CH$COMPOUND_CLASS: 7-O-methylated flavonoids
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.283
CH$SMILES: COC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-AWEZNQCLSA-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 7.420833
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 287.0914

PK$SPLASH: splash10-014l-7900000000-00dddc8e4200fe1626ad
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  57.69032 11.0 11
  64.99941 31.0 31
  65.03766 118.0 118
  65.55299 10.0 10
  67.01566 65.0 65
  67.02276 47.0 47
  68.02432 124.0 124
  68.39642 12.0 12
  68.42284 11.0 11
  68.9985 46.0 46
  69.03255 97.0 97
  69.94653 19.0 19
  70.03152 22.0 22
  70.03561 10.0 10
  71.01717 11.0 11
  75.02558 10.0 10
  77.03842 69.0 69
  77.43016 12.0 12
  78.04232 11.0 11
  79.00982 12.0 12
  79.01582 22.0 22
  79.0202 15.0 15
  79.05338 40.0 40
  80.02641 15.0 15
  83.04896 10.0 10
  91.01701 11.0 11
  91.05421 1000.0 999
  91.26254 13.0 13
  91.62655 10.0 10
  92.0582 52.0 52
  92.16511 15.0 15
  93.03315 42.0 42
  95.04297 41.0 41
  95.0512 54.0 54
  96.02129 169.0 169
  101.03596 28.0 28
  103.05186 16.0 16
  107.01536 12.0 12
  107.05214 64.0 64
  108.02053 47.0 47
  108.05299 26.0 26
  111.0231 10.0 10
  111.03209 23.0 23
  111.0396 127.0 127
  111.04516 76.0 76
  112.03886 12.0 12
  112.04955 31.0 31
  115.04796 47.0 47
  115.05582 82.0 82
  116.15639 10.0 10
  119.02703 11.0 11
  119.04676 295.0 295
  119.05207 124.0 124
  120.05159 38.0 38
  120.06003 30.0 30
  123.0368 29.0 29
  123.04355 39.0 39
  124.01508 318.0 318
  124.58793 15.0 15
  125.01013 15.0 15
  125.02225 42.0 42
  126.99699 12.0 12
  128.0546 11.0 11
  129.06686 12.0 12
  130.07526 15.0 15
  132.03813 17.0 17
  133.32939 14.0 14
  137.02716 18.0 18
  137.06447 20.0 20
  139.04503 22.0 22
  141.07071 15.0 15
  142.04198 10.0 10
  146.03987 14.0 14
  147.04414 55.0 55
  151.01746 15.0 15
  151.05864 16.0 16
  152.00967 30.0 30
  152.04674 20.0 20
  152.0598 52.0 52
  153.01891 18.0 18
  153.06084 14.0 14
  155.97722 12.0 12
  157.06943 19.0 19
  158.06813 14.0 14
  164.06287 22.0 22
  165.05473 16.0 16
  166.98129 19.0 19
  167.03381 383.0 383
  168.04355 47.0 47
  169.06345 31.0 31
  169.10049 12.0 12
  171.04485 14.0 14
  180.05162 14.0 14
  181.06647 13.0 13
  183.04236 12.0 12
  197.0607 11.0 11
  213.03856 15.0 15
  287.09369 44.0 44
//