ACCESSION: MSBNK-RIKEN-PR302667
RECORD_TITLE: Daidzein; 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$NAME: Daidzein
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-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 5.152583
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$SPLASH: splash10-0ufr-2900000000-8f900381eac2daed8c2d
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  65.00981 28.0 28
  65.03633 86.0 86
  65.04147 77.0 77
  68.99586 50.0 50
  75.02696 26.0 26
  78.04601 57.0 57
  81.03421 319.0 319
  83.28156 23.0 23
  89.03986 36.0 36
  90.04424 21.0 21
  91.02942 16.0 16
  91.04325 36.0 36
  91.05656 367.0 367
  92.05302 22.0 22
  92.06008 39.0 39
  93.03735 37.0 37
  93.29033 19.0 19
  101.0336 47.0 47
  103.04923 20.0 20
  103.58453 42.0 42
  105.0317 78.0 78
  105.03818 44.0 44
  106.04232 53.0 53
  107.04004 32.0 32
  107.04895 20.0 20
  109.03268 78.0 78
  115.05344 85.0 85
  115.05852 28.0 28
  116.05868 46.0 46
  118.03794 25.0 25
  121.5292 16.0 16
  125.01406 36.0 36
  126.10876 27.0 27
  127.05236 117.0 117
  128.06149 599.0 598
  129.06161 75.0 75
  129.0683 38.0 38
  130.07574 35.0 35
  131.03563 37.0 37
  131.05147 70.0 70
  132.04823 30.0 30
  137.02647 221.0 221
  137.03662 51.0 51
  138.04861 21.0 21
  141.06732 35.0 35
  142.07233 23.0 23
  145.02766 45.0 45
  145.06183 25.0 25
  147.05138 19.0 19
  151.02272 24.0 24
  151.0551 126.0 126
  152.03912 29.0 29
  152.05223 74.0 74
  152.06424 1000.0 999
  153.05394 60.0 60
  153.06615 156.0 156
  153.07491 135.0 135
  153.08167 50.0 50
  154.03938 25.0 25
  154.07236 74.0 74
  155.04973 80.0 80
  163.04832 18.0 18
  165.06625 16.0 16
  169.04872 22.0 22
  169.0614 154.0 154
  169.0699 29.0 29
  170.06732 19.0 19
  171.07611 23.0 23
  180.05954 29.0 29
  181.05508 57.0 57
  181.0631 113.0 113
  181.07375 16.0 16
  185.05507 28.0 28
  191.04341 20.0 20
  197.05122 18.0 18
  197.06839 20.0 20
  198.06354 22.0 22
  198.07297 20.0 20
  210.76161 20.0 20
  225.0585 31.0 31
  237.05185 36.0 36
  255.05045 47.0 47
  255.06573 84.0 84
  255.08124 16.0 16
//