ACCESSION: MSBNK-RIKEN-PR311094
RECORD_TITLE: 2',4,4'-Trihydroxychalcone; 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$NAME: 2',4,4'-Trihydroxychalcone
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.257
CH$SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=CC=2(O)
CH$IUPAC: InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H
CH$LINK: INCHIKEY DXDRHHKMWQZJHT-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 6.43
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 257.08084

PK$SPLASH: splash10-0a4r-0890000000-b1addc01c042e21a098c
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  53.03983 53.0 4
  68.99805 27.0 2
  80.83515 17.0 1
  81.03312 295.0 22
  82.02991 26.0 2
  82.03529 23.0 2
  91.03856 35.0 3
  91.05035 102.0 8
  91.05462 211.0 16
  92.0417 17.0 1
  92.64357 22.0 2
  93.03407 90.0 7
  96.34702 19.0 1
  107.04727 107.0 8
  107.77036 25.0 2
  109.02007 34.0 3
  109.02879 282.0 21
  110.03366 71.0 5
  110.45389 20.0 2
  111.05151 40.0 3
  115.04698 22.0 2
  117.01304 23.0 2
  117.02966 76.0 6
  117.03717 189.0 14
  117.56436 36.0 3
  118.03831 18.0 1
  119.03257 32.0 2
  119.04722 718.0 54
  120.05444 58.0 4
  121.06165 22.0 2
  122.14432 25.0 2
  123.04183 163.0 12
  123.04967 24.0 2
  127.07682 30.0 2
  135.04741 20.0 2
  136.99069 27.0 2
  137.02304 6948.0 525
  137.80867 33.0 2
  138.02406 423.0 32
  138.28468 26.0 2
  138.6234 17.0 1
  139.02834 46.0 3
  139.06227 33.0 2
  139.60832 17.0 1
  140.02916 24.0 2
  140.06308 22.0 2
  141.07016 43.0 3
  142.08084 18.0 1
  145.064 30.0 2
  145.87177 18.0 1
  146.99667 35.0 3
  147.04289 2514.0 190
  148.03621 32.0 2
  148.04373 78.0 6
  148.05278 76.0 6
  148.75793 30.0 2
  152.04922 24.0 2
  152.06361 21.0 2
  153.06769 52.0 4
  154.07874 18.0 1
  155.25 43.0 3
  159.08432 44.0 3
  163.01842 21.0 2
  163.03711 48.0 4
  163.04453 47.0 4
  164.04231 24.0 2
  165.06905 280.0 21
  166.07693 18.0 1
  168.05853 21.0 2
  169.0659 37.0 3
  171.09264 33.0 2
  172.05058 55.0 4
  173.05977 48.0 4
  174.07025 34.0 3
  176.05743 30.0 2
  177.7076 17.0 1
  181.06174 35.0 3
  182.09814 41.0 3
  182.90326 17.0 1
  183.07201 29.0 2
  183.08835 51.0 4
  184.08598 27.0 2
  187.06422 22.0 2
  187.07381 46.0 3
  193.0636 58.0 4
  197.05779 54.0 4
  197.06616 36.0 3
  198.0625 26.0 2
  198.06949 25.0 2
  210.06827 46.0 3
  211.07597 583.0 44
  212.07358 65.0 5
  213.05237 20.0 2
  215.06531 27.0 2
  215.07581 102.0 8
  239.0594 158.0 12
  239.07278 479.0 36
  239.23297 28.0 2
  240.07407 140.0 11
  240.72559 25.0 2
  241.01772 22.0 2
  241.04218 38.0 3
  241.08098 17.0 1
  242.03113 27.0 2
  242.05194 144.0 11
  243.06345 38.0 3
  249.9693 18.0 1
  252.21553 20.0 2
  254.12993 20.0 2
  256.46735 17.0 1
  256.94937 18.0 1
  257.01743 47.0 4
  257.02707 55.0 4
  257.03778 79.0 6
  257.04678 54.0 4
  257.08081 13220.0 999
  257.12637 103.0 8
  257.16083 20.0 2
//