ACCESSION: MSBNK-RIKEN-PR310483
RECORD_TITLE: 2'-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: Annotation level-1

CH$NAME: 2'-Hydroxyflavanone
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₅H₁₂O₃
CH$EXACT_MASS: 240.258
CH$SMILES: OC1=C(C=CC=C1)C1CC(=O)C2=C(O1)C=CC=C2
CH$IUPAC: InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2
CH$LINK: INCHIKEY KZKWCKFDCPVDFJ-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 7.45
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 241.08592

PK$SPLASH: splash10-00di-0920000000-c43c07071f31c7ba63f1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.8364 20.0 3
  65.02352 21.0 4
  91.05656 28.0 5
  92.05951 21.0 4
  93.03155 52.0 9
  93.03674 66.0 11
  94.02876 22.0 4
  120.99107 30.0 5
  121.00609 32.0 5
  121.02721 5898.0 999
  121.24012 17.0 3
  122.02547 222.0 38
  122.03201 392.0 66
  123.02214 30.0 5
  123.03107 50.0 8
  123.03851 84.0 14
  123.04261 31.0 5
  123.80872 17.0 3
  124.86159 20.0 3
  128.0011 21.0 4
  129.03325 29.0 5
  131.05566 18.0 3
  135.85168 33.0 6
  141.74191 18.0 3
  147.04799 40.0 7
  148.03525 36.0 6
  152.06677 26.0 4
  154.07686 21.0 4
  165.07378 27.0 5
  167.08627 23.0 4
  178.07622 19.0 3
  181.06792 42.0 7
  197.05905 25.0 4
  198.06299 42.0 7
  199.06859 117.0 20
  199.07855 165.0 28
  200.07666 78.0 13
  200.95325 46.0 8
  215.89238 25.0 4
  223.05594 40.0 7
  223.07649 309.0 52
  224.07137 28.0 5
  224.08658 75.0 13
  226.06354 59.0 10
  240.98213 33.0 6
  241.04588 50.0 8
  241.07501 543.0 92
  241.0874 559.0 95
//