ACCESSION: MSBNK-RIKEN-PR310780
RECORD_TITLE: Acetosyringone; 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$NAME: Acetosyringone
CH$COMPOUND_CLASS: Phenolic glycosides
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.202
CH$SMILES: O=C(C=1C=C(OC)C(O)=C(OC)C=1)C
CH$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 4.31
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 197.08084

PK$SPLASH: splash10-052b-0900000000-e1918fd36b74348d32ec
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  91.05738 23.0 10
  93.58183 19.0 8
  97.03764 19.0 8
  108.01727 17.0 7
  109.06538 29.0 13
  123.04488 90.0 39
  125.02256 147.0 64
  138.0321 29.0 13
  140.04634 655.0 285
  141.05589 20.0 9
  153.05022 49.0 21
  155.06998 1655.0 720
  155.10947 27.0 12
  156.07225 173.0 75
  156.96899 37.0 16
  158.95619 25.0 11
  181.05022 138.0 60
  182.05154 44.0 19
  193.32014 20.0 9
  196.0722 39.0 17
  196.51138 17.0 7
  197.08037 2297.0 999
//