ACCESSION: MSBNK-RIKEN-PR302139
RECORD_TITLE: Acacetin; 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$NAME: Acacetin
CH$COMPOUND_CLASS: 4'-O-methylated flavonoids
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: INCHIKEY DANYIYRPLHHOCZ-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 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 7.376033
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 285.0757499

PK$SPLASH: splash10-0udi-1940000000-4073199dc44de67313ec
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  67.01704 19.0 19
  67.02438 7.0 7
  68.99733 20.0 20
  69.03431 12.0 12
  77.04027 9.0 9
  83.00714 6.0 6
  83.01331 22.0 22
  89.03638 6.0 6
  89.04362 21.0 21
  90.04599 63.0 63
  91.05403 10.0 10
  92.02505 10.0 10
  93.02781 5.0 5
  93.03625 15.0 15
  96.00291 7.0 7
  97.02846 47.0 47
  103.05514 6.0 6
  105.03323 6.0 6
  111.00159 6.0 6
  111.00737 9.0 9
  116.04897 6.0 6
  116.06112 6.0 6
  117.0714 6.0 6
  118.03854 7.0 7
  118.04522 9.0 9
  119.05122 8.0 8
  124.01102 9.0 9
  124.02019 17.0 17
  124.02453 8.0 8
  125.02004 10.0 10
  127.01275 5.0 5
  127.05428 11.0 11
  128.06419 11.0 11
  129.03145 6.0 6
  133.06471 13.0 13
  134.03709 8.0 8
  139.05705 36.0 36
  140.06448 12.0 12
  141.06992 11.0 11
  144.05696 5.0 5
  150.03102 6.0 6
  152.00984 33.0 33
  153.01837 1000.0 999
  154.01659 30.0 30
  154.02382 54.0 54
  159.76683 5.0 5
  160.05605 6.0 6
  167.04803 12.0 12
  167.05811 6.0 6
  169.06235 8.0 8
  171.04503 7.0 7
  185.05748 17.0 17
  185.07132 6.0 6
  192.04361 7.0 7
  196.04741 6.0 6
  199.03061 5.0 5
  199.03841 7.0 7
  203.02559 16.0 16
  203.03482 24.0 24
  203.0434 15.0 15
  213.05598 86.0 86
  214.06464 26.0 26
  216.04245 17.0 17
  217.05617 6.0 6
  240.0434 5.0 5
  241.01816 6.0 6
  241.03712 20.0 20
  241.05032 45.0 45
  241.06158 25.0 25
  242.03548 41.0 41
  242.05865 260.0 260
  243.06142 38.0 38
  244.0504 6.0 6
  244.07199 8.0 8
//