ACCESSION: MSBNK-RIKEN-PR303399
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$SPLASH: splash10-0ufr-3900000000-98ef0ebfd0752f00a623
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  67.01915 121.0 121
  68.02172 23.0 23
  68.94447 20.0 20
  68.97874 39.0 39
  68.9978 562.0 561
  69.027 47.0 47
  69.03481 154.0 154
  70.49181 32.0 32
  77.03893 535.0 534
  78.0403 79.0 79
  79.01971 33.0 33
  85.07185 20.0 20
  86.84573 28.0 28
  87.02536 44.0 44
  89.03958 29.0 29
  91.01713 22.0 22
  91.05563 28.0 28
  91.85053 23.0 23
  97.02374 21.0 21
  99.0256 117.0 117
  101.0352 51.0 51
  101.04341 56.0 56
  101.62307 25.0 25
  102.04447 53.0 53
  103.05661 1000.0 999
  103.09984 43.0 43
  104.05577 50.0 50
  104.18376 22.0 22
  105.0303 118.0 118
  105.03506 168.0 168
  111.0066 48.0 48
  113.03382 20.0 20
  115.03954 25.0 25
  115.05538 176.0 176
  125.01556 23.0 23
  125.02454 49.0 49
  127.044 20.0 20
  128.05989 48.0 48
  128.06737 33.0 33
  129.03339 873.0 872
  130.04257 120.0 120
  135.0031 46.0 46
  137.04156 25.0 25
  139.05374 269.0 269
  139.06694 123.0 123
  141.05881 83.0 83
  147.04425 32.0 32
  149.03351 25.0 25
  150.04683 57.0 57
  151.05603 165.0 165
  152.0383 23.0 23
  152.061 963.0 962
  152.07019 275.0 275
  153.02199 508.0 507
  153.06763 97.0 97
  154.02147 26.0 26
  155.01991 32.0 32
  155.04681 28.0 28
  186.06454 51.0 51
  222.61459 23.0 23
  255.06212 61.0 61
  255.07545 32.0 32
//