ACCESSION: MSBNK-RIKEN-PR304153
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$SPLASH: splash10-0006-0900000000-98aac5130597b64be172
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  84.45705 45.0 45
  95.04967 35.0 35
  97.03154 145.0 145
  110.03672 31.0 31
  119.05136 25.0 25
  122.03424 26.0 26
  123.00527 38.0 38
  123.0408 62.0 62
  125.02333 397.0 397
  126.02497 62.0 62
  140.04671 1000.0 999
  141.04663 125.0 125
  141.05687 66.0 66
  146.49229 44.0 44
  155.06012 26.0 26
  159.96587 28.0 28
  181.04579 70.0 70
  181.06247 28.0 28
  197.07985 34.0 34
//