ACCESSION: MSBNK-RIKEN-PR304149
RECORD_TITLE: 3',5'-Dimethoxy-4'-hydroxyacetophenone; 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$NAME: 3',5'-Dimethoxy-4'-hydroxyacetophenone
CH$COMPOUND_CLASS: Alkyl-phenylketones
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.202
CH$SMILES: COC1=CC(=CC(OC)=C1O)C(C)=O
CH$IUPAC: InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
CH$LINK: INCHIKEY OJOBTAOGJIWAGB-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 4.313133
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 197.0808353

PK$SPLASH: splash10-052b-0900000000-42b15e390cdab5831faa
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  95.02029 11.0 11
  96.05135 10.0 10
  96.96297 8.0 8
  108.02789 9.0 9
  109.06556 9.0 9
  111.04427 12.0 12
  113.95783 10.0 10
  113.96635 12.0 12
  123.03958 30.0 30
  123.04542 8.0 8
  125.02364 24.0 24
  137.06061 9.0 9
  137.95665 9.0 9
  140.04524 376.0 376
  141.04622 16.0 16
  141.05219 31.0 31
  142.05594 11.0 11
  142.9259 8.0 8
  154.98643 8.0 8
  155.06851 1000.0 999
  156.0726 83.0 83
  156.0835 16.0 16
  157.07028 9.0 9
  157.08499 9.0 9
  158.96771 9.0 9
  181.04732 48.0 48
  181.0533 19.0 19
  182.05858 22.0 22
  196.06841 10.0 10
  196.09486 9.0 9
  197.07829 931.0 930
  197.08517 349.0 349
//