ACCESSION: MSBNK-RIKEN-PR302150
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$SPLASH: splash10-0udi-1940000000-631ef8ca1fa587399461
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  67.01364 10.0 10
  67.01926 11.0 11
  67.1454 5.0 5
  68.97578 6.0 6
  68.99564 17.0 17
  68.99963 6.0 6
  69.03838 11.0 11
  77.03832 5.0 5
  79.01565 8.0 8
  79.05474 7.0 7
  82.99773 7.0 7
  84.01186 7.0 7
  89.03539 14.0 14
  90.04254 20.0 20
  90.04678 7.0 7
  91.06214 7.0 7
  92.02448 11.0 11
  95.01306 6.0 6
  97.02834 27.0 27
  103.05457 17.0 17
  106.0281 9.0 9
  106.04276 6.0 6
  108.02203 15.0 15
  111.00401 9.0 9
  111.01382 9.0 9
  114.0449 7.0 7
  115.05839 7.0 7
  116.03187 13.0 13
  117.0248 6.0 6
  117.06466 8.0 8
  117.0725 7.0 7
  124.00486 6.0 6
  124.01276 25.0 25
  124.02106 22.0 22
  125.02558 7.0 7
  127.05276 10.0 10
  128.06346 18.0 18
  129.06644 8.0 8
  131.04245 14.0 14
  133.0601 6.0 6
  137.01921 9.0 9
  139.05302 32.0 32
  139.06281 7.0 7
  140.06352 14.0 14
  144.05965 6.0 6
  145.06975 5.0 5
  146.07887 5.0 5
  152.00758 15.0 15
  152.02199 9.0 9
  152.99384 15.0 15
  153.01828 1000.0 999
  153.98421 5.0 5
  154.02242 66.0 66
  155.01714 7.0 7
  158.06691 9.0 9
  168.06065 8.0 8
  171.03976 33.0 33
  173.06139 10.0 10
  174.07735 6.0 6
  185.06868 11.0 11
  186.05986 6.0 6
  186.07047 9.0 9
  192.00891 6.0 6
  196.05037 12.0 12
  199.04568 6.0 6
  200.03154 5.0 5
  203.01698 5.0 5
  203.03093 40.0 40
  204.0587 6.0 6
  213.04295 10.0 10
  213.05399 35.0 35
  214.06911 12.0 12
  215.05501 11.0 11
  216.03314 9.0 9
  216.04271 9.0 9
  217.05231 5.0 5
  241.04008 31.0 31
  241.05345 63.0 63
  242.03813 33.0 33
  242.05803 322.0 322
  243.05246 19.0 19
  243.06219 41.0 41
  244.06215 11.0 11
  285.06787 19.0 19
  285.08276 12.0 12
//