ACCESSION: MSBNK-RIKEN-PR303388
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$SPLASH: splash10-0ufr-2900000000-274fdb157eac4880529b
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55.01649 50.0 50
  65.03929 30.0 30
  67.01955 128.0 128
  68.99596 133.0 133
  68.99947 363.0 363
  69.03154 36.0 36
  69.03634 28.0 28
  70.00187 27.0 27
  75.02276 24.0 24
  77.03982 573.0 572
  78.04553 21.0 21
  78.13279 24.0 24
  83.01357 21.0 21
  86.01764 31.0 31
  89.03929 31.0 31
  91.01531 27.0 27
  91.01914 90.0 90
  92.99797 24.0 24
  97.02679 89.0 89
  97.03417 47.0 47
  99.5089 19.0 19
  101.0434 97.0 97
  102.04443 113.0 113
  102.04844 55.0 55
  103.05348 831.0 830
  105.03381 153.0 153
  105.0434 24.0 24
  106.03401 38.0 38
  107.00969 34.0 34
  111.00435 30.0 30
  111.00912 25.0 25
  115.05542 148.0 148
  122.00516 26.0 26
  123.01843 38.0 38
  125.02152 32.0 32
  126.03181 34.0 34
  126.04273 167.0 167
  126.0521 40.0 40
  127.0517 293.0 293
  127.05878 96.0 96
  128.0611 24.0 24
  128.06633 25.0 25
  129.03415 613.0 612
  130.03424 182.0 182
  137.04608 44.0 44
  138.9964 28.0 28
  139.02914 30.0 30
  139.04195 50.0 50
  139.05313 232.0 232
  139.06294 113.0 113
  140.05156 32.0 32
  147.04742 42.0 42
  149.03474 27.0 27
  150.0414 65.0 65
  151.05238 72.0 72
  151.06381 68.0 68
  152.06381 1000.0 999
  153.00873 56.0 56
  153.01785 366.0 366
  153.0304 58.0 58
  153.05888 122.0 122
  153.9183 21.0 21
  187.07437 24.0 24
  237.05014 32.0 32
//