ACCESSION: MSBNK-RIKEN-PR309180
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: Annotation level-1

CH$NAME: Daidzein
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3
CH$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 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 5.16
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$SPLASH: splash10-0udi-0190000000-13b8eb3d291443d2623c
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  49.99411 18.0 1
  76.46024 20.0 1
  77.03476 20.0 1
  89.03219 20.0 1
  89.04064 32.0 2
  91.01706 472.0 23
  93.03622 35.0 2
  97.98984 18.0 1
  104.02759 33.0 2
  104.71967 31.0 2
  105.03211 46.0 2
  109.02506 40.0 2
  117.0303 82.0 4
  117.03531 73.0 4
  118.97256 44.0 2
  124.16322 18.0 1
  127.50401 35.0 2
  132.02151 480.0 23
  133.02731 490.0 24
  134.02933 107.0 5
  135.00896 621.0 30
  135.02974 20.0 1
  136.00529 22.0 1
  141.03362 27.0 1
  143.05066 32.0 2
  152.06712 25.0 1
  153.06534 23.0 1
  153.06989 61.0 3
  154.07307 54.0 3
  160.01633 37.0 2
  161.01576 33.0 2
  165.03572 29.0 1
  167.04747 66.0 3
  167.05978 20.0 1
  168.04819 44.0 2
  168.05771 23.0 1
  168.06346 22.0 1
  169.06306 114.0 6
  169.0713 83.0 4
  170.06859 64.0 3
  171.04178 30.0 1
  172.03806 22.0 1
  178.94208 24.0 1
  179.04634 32.0 2
  180.0564 289.0 14
  181.06345 131.0 6
  182.03435 67.0 3
  182.07526 24.0 1
  183.04243 63.0 3
  184.00328 21.0 1
  195.03621 199.0 10
  195.04337 586.0 29
  196.05223 409.0 20
  197.06287 231.0 11
  198.05724 21.0 1
  207.04503 31.0 2
  208.04565 369.0 18
  208.05309 665.0 32
  208.19974 18.0 1
  209.05292 435.0 21
  209.06215 376.0 18
  209.1161 21.0 1
  209.85518 27.0 1
  210.03616 53.0 3
  210.06477 120.0 6
  211.08188 26.0 1
  212.04108 21.0 1
  223.04045 626.0 31
  223.8914 28.0 1
  224.04643 1235.0 60
  225.05473 487.0 24
  226.02043 20.0 1
  226.03253 19.0 1
  226.05707 19.0 1
  235.80566 25.0 1
  245.73274 20.0 1
  251.04456 43.0 2
  251.8878 37.0 2
  252.04475 308.0 15
  252.97458 36.0 2
  253.04959 20494.0 999
  253.09097 27.0 1
  253.10323 21.0 1
  253.13248 20.0 1
//