ACCESSION: MSBNK-RIKEN-PR307110
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$SPLASH: splash10-00kf-0910000000-3927ef2a29c5995b8c4f
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  63.02262 74.0 74
  64.02592 23.0 23
  65.00182 66.0 66
  68.05312 6.0 6
  70.50169 6.0 6
  77.03759 27.0 27
  77.04296 9.0 9
  83.0136 32.0 32
  89.00293 44.0 44
  91.01777 8.0 8
  91.99154 9.0 9
  92.99632 8.0 8
  101.03445 54.0 54
  101.03919 135.0 135
  101.04839 12.0 12
  103.04961 15.0 15
  107.01332 348.0 348
  108.00991 6.0 6
  115.05273 114.0 114
  115.061 10.0 10
  116.0599 18.0 18
  117.03074 14.0 14
  118.0359 7.0 7
  118.54225 7.0 7
  119.04964 320.0 320
  120.0526 36.0 36
  120.06102 17.0 17
  121.02411 20.0 20
  121.03192 25.0 25
  123.00945 9.0 9
  124.00991 8.0 8
  125.03605 11.0 11
  127.0576 12.0 12
  129.03223 11.0 11
  139.05209 39.0 39
  139.05887 54.0 54
  141.03061 24.0 24
  141.07268 9.0 9
  142.0406 8.0 8
  143.04897 1000.0 999
  143.16519 6.0 6
  144.05432 98.0 98
  145.02811 438.0 438
  145.05786 15.0 15
  146.02934 15.0 15
  146.04138 7.0 7
  148.01848 8.0 8
  151.00186 66.0 66
  151.06038 18.0 18
  152.0106 28.0 28
  152.06165 13.0 13
  152.17395 8.0 8
  153.07549 28.0 28
  154.0784 18.0 18
  155.05017 70.0 70
  156.06046 8.0 8
  157.06343 14.0 14
  157.07091 10.0 10
  163.05161 8.0 8
  165.06493 18.0 18
  165.07199 37.0 37
  165.09593 6.0 6
  166.06873 10.0 10
  166.07886 20.0 20
  167.04826 106.0 106
  168.04634 7.0 7
  168.05605 6.0 6
  169.05936 9.0 9
  179.05751 8.0 8
  180.05853 79.0 79
  181.06461 118.0 118
  181.07518 15.0 15
  181.77806 9.0 9
  182.06898 36.0 36
  183.04012 21.0 21
  184.04442 8.0 8
  185.05345 17.0 17
  185.06383 7.0 7
  186.06297 6.0 6
  187.04901 12.0 12
  194.03342 12.0 12
  196.98592 11.0 11
  197.06236 8.0 8
  205.79698 7.0 7
  208.05171 48.0 48
  208.06636 14.0 14
  208.47296 11.0 11
  209.06107 121.0 121
  210.06044 19.0 19
  211.03772 12.0 12
  211.04445 20.0 20
  211.06592 6.0 6
  218.25467 8.0 8
  224.04823 11.0 11
  224.22426 8.0 8
  225.06 8.0 8
  253.0511 316.0 316
//