ACCESSION: MSBNK-RIKEN-PR302691
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$SPLASH: splash10-0ufr-2900000000-a61a0dd9798b25f7417c
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  65.03312 41.0 41
  65.03986 128.0 128
  68.99409 22.0 22
  75.01962 61.0 61
  77.0392 40.0 40
  78.04659 120.0 120
  81.03221 69.0 69
  81.03956 23.0 23
  82.04143 52.0 52
  89.03687 73.0 73
  91.05174 344.0 344
  91.0564 156.0 156
  91.75227 33.0 33
  92.06116 46.0 46
  94.03938 35.0 35
  103.05458 44.0 44
  106.04347 93.0 93
  106.10009 28.0 28
  109.01985 24.0 24
  115.0512 210.0 210
  115.05936 88.0 88
  116.05814 106.0 106
  118.03996 35.0 35
  121.02666 35.0 35
  123.04301 38.0 38
  126.03082 26.0 26
  126.0526 31.0 31
  127.05408 407.0 407
  128.05733 175.0 175
  128.06438 168.0 168
  128.07301 47.0 47
  129.06158 59.0 59
  131.0378 27.0 27
  131.04709 32.0 32
  133.02463 96.0 96
  135.03802 44.0 44
  137.02335 183.0 183
  137.03143 90.0 90
  145.06673 22.0 22
  150.04391 65.0 65
  151.04279 52.0 52
  151.05843 186.0 186
  152.06314 1000.0 999
  153.06607 172.0 172
  153.07285 111.0 111
  154.05702 24.0 24
  163.05939 23.0 23
  168.04796 22.0 22
  169.06407 76.0 76
  170.08191 31.0 31
  180.97984 38.0 38
  181.06017 101.0 101
  181.06798 23.0 23
  182.06625 59.0 59
  182.07527 27.0 27
  184.04929 35.0 35
  184.06265 32.0 32
  197.05255 26.0 26
  198.06847 23.0 23
  199.0778 42.0 42
  209.06909 27.0 27
  227.06288 27.0 27
//