ACCESSION: MSBNK-RIKEN-PR302406
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$SPLASH: splash10-00kf-9700000000-ad3209ef3a021da9d18b
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  65.03489 39.0 39
  65.04057 94.0 94
  67.01299 95.0 95
  67.01876 54.0 54
  68.02119 15.0 15
  68.02723 53.0 53
  68.24825 16.0 16
  68.99602 112.0 112
  69.03218 20.0 20
  69.03818 21.0 21
  69.99989 23.0 23
  77.03996 58.0 58
  78.04318 29.0 29
  79.01745 22.0 22
  80.02252 20.0 20
  83.01242 20.0 20
  83.04685 61.0 61
  84.05125 20.0 20
  84.05524 21.0 21
  85.05619 14.0 14
  89.03426 25.0 25
  89.04006 27.0 27
  91.0539 1000.0 999
  91.10838 31.0 31
  92.04918 40.0 40
  92.05602 53.0 53
  92.05965 20.0 20
  92.28786 14.0 14
  92.99681 24.0 24
  93.02784 52.0 52
  93.50062 15.0 15
  95.04112 59.0 59
  95.05299 17.0 17
  96.01997 294.0 294
  96.0539 14.0 14
  97.02599 34.0 34
  97.40672 18.0 18
  98.02961 16.0 16
  99.03915 16.0 16
  107.0107 41.0 41
  107.04593 29.0 29
  107.05547 27.0 27
  108.01352 23.0 23
  108.01874 19.0 19
  109.37035 19.0 19
  111.03444 42.0 42
  111.04283 203.0 203
  112.04789 55.0 55
  114.04404 14.0 14
  115.05209 21.0 21
  115.05853 52.0 52
  116.70065 19.0 19
  117.05791 18.0 18
  118.361 14.0 14
  119.04571 193.0 193
  119.05267 103.0 103
  120.05849 25.0 25
  120.34394 15.0 15
  123.99646 26.0 26
  124.01382 282.0 282
  125.02287 19.0 19
  128.05519 20.0 20
  137.00519 15.0 15
  137.02158 68.0 68
  137.03166 23.0 23
  138.02496 15.0 15
  140.05911 21.0 21
  144.05861 17.0 17
  147.04276 53.0 53
  147.05031 12.0 12
  150.02818 34.0 34
  151.04523 33.0 33
  151.06003 14.0 14
  152.058 25.0 25
  152.06764 37.0 37
  153.05469 18.0 18
  157.06834 27.0 27
  163.05902 14.0 14
  167.01918 49.0 49
  167.03265 274.0 274
  167.9996 33.0 33
  168.03497 46.0 46
  168.23993 14.0 14
  170.05641 25.0 25
  185.06053 34.0 34
  197.0527 16.0 16
  214.98219 29.0 29
//