ACCESSION: MSBNK-RIKEN-PR303271
RECORD_TITLE: 6-Hydroxyflavanone; 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$NAME: 6-Hydroxyflavanone
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₃
CH$EXACT_MASS: 240.258
CH$SMILES: OC1=CC2=C(OC(CC2=O)C2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
CH$LINK: INCHIKEY XYHWPQUEOOBIOW-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 7.174033
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 241.0859207

PK$SPLASH: splash10-0udi-3910000000-0e6d539e356277081210
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  54.03741 95.0 95
  77.03888 886.0 885
  78.039 124.0 124
  81.02699 129.0 129
  81.03252 181.0 181
  81.04098 576.0 575
  82.01719 81.0 81
  91.05949 157.0 157
  103.04195 119.0 119
  103.05148 924.0 923
  103.05782 1000.0 999
  104.04755 81.0 81
  104.05746 148.0 148
  104.06501 119.0 119
  107.04485 248.0 248
  109.02498 95.0 95
  115.05438 167.0 167
  128.04533 138.0 138
  131.05296 119.0 119
  151.05328 95.0 95
  152.05437 119.0 119
  152.06328 467.0 467
  152.07043 381.0 381
  153.0686 86.0 86
  163.05214 143.0 143
  164.06522 95.0 95
  165.04793 162.0 162
  165.06223 143.0 143
  165.0722 100.0 100
  166.08182 186.0 186
  176.05229 243.0 243
  176.06039 90.0 90
  241.084 367.0 367
  241.10014 286.0 286
//