ACCESSION: MSBNK-RIKEN-PR307099
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.375134
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 253.05063234783

PK$SPLASH: splash10-00kf-1910000000-5cdd1c13f8ca077222bc
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  62.32578 8.0 8
  63.02412 215.0 215
  64.02261 10.0 10
  65.00142 58.0 58
  65.86801 10.0 10
  66.0043 13.0 13
  70.77502 9.0 9
  77.03819 62.0 62
  79.0178 50.0 50
  83.01105 26.0 26
  88.99943 61.0 61
  101.03883 136.0 136
  101.04842 10.0 10
  102.03539 10.0 10
  102.04506 26.0 26
  107.01191 342.0 342
  108.0178 9.0 9
  115.05622 177.0 177
  116.06171 12.0 12
  117.03255 27.0 27
  119.01139 18.0 18
  119.04855 428.0 428
  120.05234 52.0 52
  121.02475 20.0 20
  125.03989 15.0 15
  125.10023 8.0 8
  127.05524 8.0 8
  128.06686 11.0 11
  129.03485 15.0 15
  129.06741 11.0 11
  130.04013 33.0 33
  131.04306 10.0 10
  138.04774 9.0 9
  139.05135 60.0 60
  139.06671 10.0 10
  140.05121 14.0 14
  140.54857 13.0 13
  141.03494 23.0 23
  141.06548 19.0 19
  141.07286 30.0 30
  142.04381 10.0 10
  143.04968 1000.0 999
  143.4157 9.0 9
  144.04399 21.0 21
  144.05316 109.0 109
  145.0284 424.0 424
  145.05077 17.0 17
  146.03244 40.0 40
  148.01622 16.0 16
  149.03746 12.0 12
  150.95694 13.0 13
  150.99223 10.0 10
  150.99971 41.0 41
  151.00664 28.0 28
  151.05165 8.0 8
  152.00728 9.0 9
  153.06731 21.0 21
  154.07808 9.0 9
  155.0529 71.0 71
  155.07333 10.0 10
  156.04614 12.0 12
  156.05438 29.0 29
  156.42447 8.0 8
  157.06425 9.0 9
  157.32095 8.0 8
  165.07024 82.0 82
  166.04036 8.0 8
  167.04156 36.0 36
  167.05014 121.0 121
  169.06044 13.0 13
  169.06688 11.0 11
  179.04152 9.0 9
  180.05678 141.0 141
  181.06314 81.0 81
  181.07204 41.0 41
  181.17107 8.0 8
  182.06975 19.0 19
  183.04616 41.0 41
  185.06381 79.0 79
  186.05954 13.0 13
  188.04218 9.0 9
  191.04581 12.0 12
  191.37198 14.0 14
  196.05638 11.0 11
  197.05669 8.0 8
  197.0683 8.0 8
  208.04926 42.0 42
  208.0602 17.0 17
  209.05942 101.0 101
  210.06422 38.0 38
  211.02666 8.0 8
  211.03606 34.0 34
  211.06215 8.0 8
  212.0417 12.0 12
  250.18237 12.0 12
  253.03571 23.0 23
  253.05341 268.0 268
//