ACCESSION: MSBNK-RIKEN-PR303568
RECORD_TITLE: Isofraxidin; 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$NAME: Isofraxidin
CH$COMPOUND_CLASS: 7-hydroxycoumarins
CH$FORMULA: C₁₁H₁₀O₅
CH$EXACT_MASS: 222.196
CH$SMILES: COC1=C(O)C(OC)=C2OC(=O)C=CC2=C1
CH$IUPAC: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
CH$LINK: INCHIKEY HOEVRHHMDJKUMZ-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 4.2761
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 223.0600999

PK$SPLASH: splash10-004i-7900000000-fffe5efa3c6a6c9cf7ef
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.91795 44.0 44
  52.03172 47.0 47
  66.0445 106.0 106
  66.32845 60.0 60
  67.05074 104.0 104
  68.99828 78.0 78
  76.03064 519.0 518
  77.03557 338.0 338
  77.04158 413.0 413
  78.03832 49.0 49
  78.04554 1000.0 999
  79.02118 68.0 68
  81.03107 106.0 106
  81.03622 200.0 200
  82.00567 52.0 52
  82.04737 49.0 49
  88.01948 62.0 62
  88.02825 158.0 158
  89.03866 319.0 319
  91.01637 114.0 114
  92.02642 239.0 239
  92.03329 75.0 75
  94.04645 44.0 44
  104.02232 52.0 52
  105.03346 748.0 747
  106.03462 52.0 52
  106.0425 81.0 81
  107.04084 52.0 52
  107.04868 94.0 94
  108.02235 55.0 55
  108.05075 91.0 91
  109.02811 132.0 132
  116.02628 281.0 281
  117.03542 130.0 130
  118.04261 164.0 164
  119.00872 55.0 55
  119.0183 52.0 52
  120.01916 68.0 68
  121.03387 166.0 166
  121.11458 44.0 44
  122.0348 114.0 114
  123.04334 358.0 358
  124.04291 62.0 62
  126.0295 60.0 60
  132.01814 166.0 166
  133.02449 156.0 156
  134.03099 332.0 332
  134.04443 83.0 83
  135.04568 169.0 169
  137.00769 55.0 55
  137.02672 52.0 52
  147.00858 161.0 161
  150.02927 174.0 174
  160.01285 47.0 47
  161.02643 104.0 104
  162.02878 122.0 122
  163.02728 65.0 65
  163.03923 62.0 62
  165.01526 119.0 119
  179.03012 70.0 70
  205.01711 153.0 153
//