ACCESSION: MSBNK-RIKEN-PR303410
RECORD_TITLE: Chrysin; 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$NAME: Chrysin
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
CH$LINK: INCHIKEY RTIXKCRFFJGDFG-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 7.369067
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 255.0651853

PK$SPLASH: splash10-0ufr-3900000000-36aa55db763b727e3df5
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  67.0176 334.0 334
  68.99707 322.0 322
  69.00291 82.0 82
  69.03408 104.0 104
  70.00516 65.0 65
  75.02402 66.0 66
  77.03839 437.0 437
  78.04367 46.0 46
  79.01772 40.0 40
  79.02209 61.0 61
  83.01556 72.0 72
  89.03811 45.0 45
  91.01603 29.0 29
  91.02061 56.0 56
  91.05212 46.0 46
  92.97371 26.0 26
  93.0013 38.0 38
  97.03203 51.0 51
  100.02568 29.0 29
  101.03876 31.0 31
  101.04658 41.0 41
  102.04541 27.0 27
  102.04964 81.0 81
  103.01704 43.0 43
  103.05444 419.0 419
  104.06045 22.0 22
  105.03352 334.0 334
  106.03831 29.0 29
  111.01242 43.0 43
  112.98567 91.0 91
  115.05268 98.0 98
  115.05861 137.0 137
  116.05791 32.0 32
  126.02829 42.0 42
  126.04829 32.0 32
  126.35724 56.0 56
  126.60584 31.0 31
  127.04378 46.0 46
  127.05016 128.0 128
  129.01268 24.0 24
  129.0193 45.0 45
  129.0327 648.0 647
  130.0325 47.0 47
  139.05331 313.0 313
  140.05676 27.0 27
  141.07608 32.0 32
  147.04285 78.0 78
  151.04068 22.0 22
  151.05441 109.0 109
  151.35257 24.0 24
  152.06116 1000.0 999
  152.09387 35.0 35
  153.00885 37.0 37
  153.02173 402.0 402
  153.04953 65.0 65
  153.05861 29.0 29
  153.06877 29.0 29
  153.07584 52.0 52
  154.02077 38.0 38
  154.02773 59.0 59
  160.96013 27.0 27
  163.0638 49.0 49
  168.05742 28.0 28
  171.04301 23.0 23
  197.06931 22.0 22
  253.05247 50.0 50
  255.0576 235.0 235
  255.07256 100.0 100
//