ACCESSION: MSBNK-RIKEN-PR309368
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 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 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 255.06628

PK$SPLASH: splash10-0670-0920000000-4d72af239953a682bafd
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.83978 21.0 2
  91.01737 1242.0 124
  91.02853 21.0 2
  91.05444 28.0 3
  92.02006 49.0 5
  92.02533 84.0 8
  93.01836 20.0 2
  93.02629 20.0 2
  93.03342 87.0 9
  117.02684 37.0 4
  118.99506 20.0 2
  119.04916 9968.0 999
  120.02394 21.0 2
  120.05305 1187.0 119
  120.87823 19.0 2
  121.03027 20.0 2
  121.21729 24.0 2
  135.00735 7943.0 796
  136.01147 391.0 39
  136.10234 18.0 2
  137.00481 23.0 2
  137.01265 110.0 11
  137.24878 24.0 2
  143.04941 21.0 2
  145.02754 78.0 8
  146.03221 24.0 2
  148.00832 54.0 5
  148.01717 23.0 2
  149.02422 134.0 13
  150.02817 47.0 5
  153.01961 23.0 2
  155.57971 22.0 2
  159.74455 25.0 3
  169.05835 21.0 2
  169.06889 60.0 6
  184.52988 20.0 2
  185.05946 27.0 3
  188.86565 27.0 3
  211.07285 29.0 3
  213.04164 22.0 2
  213.05714 66.0 7
  214.05798 28.0 3
  227.06252 24.0 2
  231.54448 18.0 2
  237.05576 50.0 5
  250.29622 20.0 2
  254.05876 39.0 4
  254.07161 23.0 2
  254.97661 27.0 3
  255.06584 5865.0 588
//