ACCESSION: MSBNK-RIKEN-PR307464
RECORD_TITLE: Baicalein; 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$NAME: Baicalein
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
CH$LINK: INCHIKEY FXNFHKRTJBSTCS-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 6.373367
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 269.04554694783

PK$SPLASH: splash10-00ri-0920000000-6e15c37cfdb8f397ee13
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  64.40696 26.0 26
  65.00357 192.0 192
  67.00492 22.0 22
  68.99652 79.0 79
  77.00276 23.0 23
  78.50171 17.0 17
  79.01403 19.0 19
  79.02036 19.0 19
  80.99626 26.0 26
  81.0011 17.0 17
  94.00208 21.0 21
  94.00705 25.0 25
  95.01241 121.0 121
  96.01703 27.0 27
  96.99155 38.0 38
  99.00556 20.0 20
  101.03887 85.0 85
  108.02401 41.0 41
  108.98932 75.0 75
  110.9826 19.0 19
  111.00829 206.0 206
  115.05895 19.0 19
  120.99474 19.0 19
  121.02802 17.0 17
  121.99759 44.0 44
  123.00887 156.0 156
  124.01114 18.0 18
  124.98702 42.0 42
  125.03721 25.0 25
  127.04948 18.0 18
  127.0611 24.0 24
  129.03915 50.0 50
  129.06924 44.0 44
  131.05188 18.0 18
  136.98752 1000.0 999
  137.99467 19.0 19
  139.00208 568.0 567
  139.01004 95.0 95
  139.05147 48.0 48
  140.0088 40.0 40
  140.04378 23.0 23
  141.06728 253.0 253
  142.07182 36.0 36
  142.31424 18.0 18
  143.05043 162.0 162
  143.07764 19.0 19
  144.05035 47.0 47
  144.05496 30.0 30
  145.02661 88.0 88
  146.02876 17.0 17
  148.01512 26.0 26
  148.07492 22.0 22
  149.99471 23.0 23
  151.05417 108.0 108
  153.06831 37.0 37
  155.04866 49.0 49
  156.05591 19.0 19
  157.0592 41.0 41
  157.06592 18.0 18
  158.0629 17.0 17
  164.97539 52.0 52
  164.98587 20.0 20
  165.98868 32.0 32
  165.99597 27.0 27
  166.99489 23.0 23
  167.00871 17.0 17
  167.04973 470.0 470
  167.06198 19.0 19
  168.0016 17.0 17
  168.05127 35.0 35
  169.06285 158.0 158
  169.07652 19.0 19
  170.07236 55.0 55
  170.99773 17.0 17
  171.04387 343.0 343
  172.03699 21.0 21
  173.06703 18.0 18
  179.04518 143.0 143
  179.06248 18.0 18
  179.07074 25.0 25
  180.04906 24.0 24
  181.07121 27.0 27
  182.07231 19.0 19
  183.02997 19.0 19
  183.04201 46.0 46
  184.05112 19.0 19
  185.05585 59.0 59
  185.06238 64.0 64
  192.00406 50.0 50
  194.03709 19.0 19
  195.04263 477.0 477
  195.06619 36.0 36
  196.04083 21.0 21
  196.0522 72.0 72
  197.05602 19.0 19
  198.04512 18.0 18
  199.03523 82.0 82
  199.04471 21.0 21
  199.06671 19.0 19
  200.03688 20.0 20
  200.05362 19.0 19
  207.03952 85.0 85
  208.05429 44.0 44
  213.04991 79.0 79
  213.06317 17.0 17
  214.05852 17.0 17
  215.06009 19.0 19
  222.03323 29.0 29
  223.03906 476.0 476
  224.04062 36.0 36
  225.0515 65.0 65
  226.02287 17.0 17
  239.02689 20.0 20
  239.0443 23.0 23
  240.02188 19.0 19
  240.03766 91.0 91
  241.04633 130.0 130
  241.0627 19.0 19
  242.03876 19.0 19
  251.04195 59.0 59
  251.05006 19.0 19
  253.02625 17.0 17
  268.02707 24.0 24
  268.04153 17.0 17
  269.03506 71.0 71
  269.04822 224.0 224
//