ACCESSION: MSBNK-RIKEN-PR309436
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: Annotation level-1

CH$NAME: Chrysin
CH$COMPOUND_CLASS: Flavone O-glycosides
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.38
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 253.05063

PK$SPLASH: splash10-0udi-0290000000-59b27298a3b2f83fd7c5
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  63.02303 249.0 10
  77.03755 19.0 1
  77.04677 22.0 1
  83.01196 27.0 1
  84.01503 23.0 1
  89.00434 175.0 7
  95.01373 27.0 1
  95.39523 20.0 1
  96.72433 19.0 1
  101.03439 46.0 2
  101.0402 132.0 5
  102.04258 50.0 2
  106.97005 35.0 1
  107.0121 525.0 20
  107.02216 53.0 2
  108.01069 21.0 1
  115.05708 88.0 3
  117.03735 22.0 1
  119.05026 530.0 21
  120.04752 20.0 1
  121.02991 18.0 1
  123.52264 21.0 1
  123.57468 23.0 1
  125.04094 39.0 2
  127.0511 29.0 1
  139.05556 81.0 3
  139.17856 24.0 1
  141.03065 21.0 1
  143.05083 1462.0 57
  143.97911 20.0 1
  144.05112 69.0 3
  144.06097 29.0 1
  145.02904 758.0 29
  146.03357 31.0 1
  147.04045 21.0 1
  148.01788 86.0 3
  148.03065 26.0 1
  148.75906 23.0 1
  149.42012 26.0 1
  150.15155 20.0 1
  150.72658 21.0 1
  151.00273 360.0 14
  151.05084 31.0 1
  151.05626 20.0 1
  152.06317 27.0 1
  153.06538 161.0 6
  153.07539 94.0 4
  155.04245 21.0 1
  155.04938 80.0 3
  156.05501 22.0 1
  157.06717 72.0 3
  159.30957 27.0 1
  159.41348 21.0 1
  165.07265 267.0 10
  165.07884 77.0 3
  165.18369 21.0 1
  165.45175 23.0 1
  166.07108 55.0 2
  167.04202 94.0 4
  167.0477 197.0 8
  168.05167 22.0 1
  168.05962 21.0 1
  169.05951 30.0 1
  169.07277 43.0 2
  178.83292 34.0 1
  179.66209 28.0 1
  180.05772 339.0 13
  181.06409 410.0 16
  181.0724 125.0 5
  182.06544 30.0 1
  182.07256 63.0 2
  183.04378 111.0 4
  184.04167 39.0 2
  185.06058 250.0 10
  186.06039 26.0 1
  187.03687 73.0 3
  187.04691 62.0 2
  187.06175 25.0 1
  188.03987 66.0 3
  193.44695 24.0 1
  195.0493 23.0 1
  197.06071 51.0 2
  198.47122 38.0 1
  199.61549 21.0 1
  200.02084 21.0 1
  208.04367 32.0 1
  208.05954 60.0 2
  209.06 961.0 37
  209.97473 19.0 1
  209.98984 23.0 1
  210.05463 18.0 1
  210.06671 199.0 8
  210.17038 27.0 1
  211.04008 400.0 15
  211.06082 20.0 1
  212.03366 19.0 1
  214.79655 30.0 1
  224.05818 19.0 1
  225.05258 19.0 1
  225.06378 29.0 1
  225.54115 30.0 1
  226.05064 22.0 1
  228.66566 21.0 1
  248.84747 28.0 1
  249.0155 25.0 1
  251.04617 50.0 2
  252.99548 20.0 1
  253.04999 25800.0 999
  253.09486 505.0 20
  253.22868 30.0 1
  253.24066 51.0 2
//