ACCESSION: MSBNK-RIKEN-PR307121
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$SPLASH: splash10-00kf-0900000000-4a8f6b1264062d754a44
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  63.02278 121.0 121
  64.02659 38.0 38
  64.3541 8.0 8
  65.00415 44.0 44
  65.13532 6.0 6
  77.0394 16.0 16
  83.01214 13.0 13
  88.99935 39.0 39
  92.02795 11.0 11
  101.0357 55.0 55
  101.04012 130.0 130
  102.04422 14.0 14
  104.02515 7.0 7
  107.01414 225.0 225
  108.01266 8.0 8
  108.01745 7.0 7
  115.05593 105.0 105
  115.6322 13.0 13
  116.05627 15.0 15
  117.03526 33.0 33
  117.04098 8.0 8
  119.04922 418.0 418
  119.53921 11.0 11
  120.01845 24.0 24
  120.04533 17.0 17
  120.05006 38.0 38
  121.0308 35.0 35
  123.03558 17.0 17
  127.05292 8.0 8
  129.07385 10.0 10
  130.04414 12.0 12
  131.01404 10.0 10
  135.00746 9.0 9
  138.04584 24.0 24
  139.05385 48.0 48
  139.06581 16.0 16
  140.05327 7.0 7
  141.06953 23.0 23
  141.07787 19.0 19
  142.03027 8.0 8
  142.04333 9.0 9
  142.07524 17.0 17
  143.04941 1000.0 999
  144.05347 114.0 114
  145.02838 422.0 422
  145.05284 7.0 7
  146.02594 6.0 6
  146.03484 49.0 49
  146.99927 6.0 6
  147.03596 6.0 6
  148.01523 23.0 23
  148.26808 7.0 7
  150.99951 55.0 55
  151.00761 44.0 44
  152.01236 8.0 8
  152.05534 8.0 8
  152.07104 12.0 12
  153.00418 6.0 6
  153.06841 39.0 39
  153.07518 32.0 32
  154.07117 18.0 18
  155.04782 92.0 92
  155.06303 7.0 7
  155.08099 8.0 8
  156.04988 10.0 10
  156.0571 11.0 11
  157.06708 15.0 15
  159.078 8.0 8
  165.06967 139.0 139
  165.62279 6.0 6
  166.04042 13.0 13
  166.07697 7.0 7
  167.0475 137.0 137
  167.08646 6.0 6
  168.04924 24.0 24
  169.06561 32.0 32
  180.05051 11.0 11
  180.06003 23.0 23
  181.06636 65.0 65
  183.05261 19.0 19
  185.0578 16.0 16
  187.03606 13.0 13
  208.05222 16.0 16
  209.06239 76.0 76
  210.06537 9.0 9
  211.04247 39.0 39
  212.04858 19.0 19
  253.05118 226.0 226
//