ACCESSION: MSBNK-RIKEN-PR310476
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: Annotation level-1

CH$NAME: Acacetin
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
CH$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 7.38
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 285.07575

PK$SPLASH: splash10-000i-0090000000-6807c2a7cf0ff0836db6
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  67.01814 25.0 1
  69.00021 43.0 1
  79.05141 28.0 1
  92.04742 34.0 1
  103.05116 46.0 1
  103.05463 21.0 1
  104.85938 17.0 1
  105.07108 21.0 1
  108.05474 28.0 1
  111.00896 20.0 1
  115.05203 35.0 1
  118.03786 25.0 1
  119.04714 68.0 2
  122.03207 17.0 1
  124.01154 29.0 1
  127.05107 17.0 1
  127.05699 24.0 1
  130.03217 36.0 1
  133.03809 20.0 1
  133.04416 20.0 1
  133.06076 417.0 13
  133.06677 114.0 4
  134.0706 29.0 1
  134.18378 18.0 1
  135.03278 25.0 1
  142.72903 26.0 1
  145.05745 26.0 1
  145.28819 17.0 1
  148.05315 39.0 1
  150.03017 36.0 1
  152.01022 47.0 1
  152.13084 22.0 1
  153.01813 2063.0 64
  154.02205 112.0 3
  154.17104 20.0 1
  155.02817 19.0 1
  155.63564 22.0 1
  156.02081 21.0 1
  156.34477 34.0 1
  157.05475 26.0 1
  158.02878 29.0 1
  159.04152 43.0 1
  159.08293 26.0 1
  160.03848 33.0 1
  160.12166 30.0 1
  160.72481 29.0 1
  162.71686 18.0 1
  168.06038 46.0 1
  173.0954 20.0 1
  174.18594 25.0 1
  175.0663 30.0 1
  177.05547 82.0 3
  185.0493 51.0 2
  186.0957 28.0 1
  186.72043 31.0 1
  200.02992 18.0 1
  201.04996 45.0 1
  202.05942 18.0 1
  205.28284 22.0 1
  205.91273 18.0 1
  208.29047 21.0 1
  208.47449 23.0 1
  213.03896 60.0 2
  213.05153 64.0 2
  213.0612 22.0 1
  213.56306 22.0 1
  214.06142 55.0 2
  215.0578 26.0 1
  215.16867 20.0 1
  216.03783 39.0 1
  223.39558 25.0 1
  224.03212 20.0 1
  224.69092 22.0 1
  228.0434 30.0 1
  229.04204 29.0 1
  229.47638 20.0 1
  239.0762 28.0 1
  240.07292 20.0 1
  241.02376 43.0 1
  241.04875 326.0 10
  241.08871 21.0 1
  241.65489 17.0 1
  241.93768 48.0 1
  242.00014 24.0 1
  242.02205 111.0 3
  242.05634 10454.0 324
  242.10022 70.0 2
  242.65556 29.0 1
  242.97893 18.0 1
  243.0603 1900.0 59
  243.13303 24.0 1
  243.22693 20.0 1
  243.35425 34.0 1
  243.42244 21.0 1
  244.04539 18.0 1
  244.06577 226.0 7
  245.07025 22.0 1
  248.88319 18.0 1
  255.06013 37.0 1
  256.20065 21.0 1
  269.60001 17.0 1
  269.96042 18.0 1
  269.98978 26.0 1
  270.01099 129.0 4
  270.02484 46.0 1
  270.05151 3696.0 115
  270.30835 18.0 1
  270.6113 38.0 1
  271.0332 48.0 1
  271.05219 530.0 16
  271.06668 135.0 4
  272.0481 19.0 1
  272.07141 33.0 1
  273.51538 26.0 1
  274.65991 34.0 1
  280.42166 21.0 1
  281.9855 17.0 1
  283.52176 32.0 1
  283.64069 20.0 1
  284.06802 27.0 1
  284.85886 28.0 1
  284.9173 44.0 1
  285.01187 100.0 3
  285.0376 116.0 4
  285.07413 32210.0 999
  285.12244 685.0 21
  285.17288 17.0 1
  285.21875 21.0 1
//