ACCESSION: MSBNK-RIKEN-PR303572
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$SPLASH: splash10-004i-8910000000-2bc4b1bce4a249ad951f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  64.02286 131.0 131
  64.03112 81.0 81
  68.9976 148.0 148
  77.03213 182.0 182
  77.04029 750.0 749
  78.03845 76.0 76
  78.04771 1000.0 999
  78.13971 81.0 81
  78.79568 85.0 85
  79.05288 203.0 203
  81.03169 136.0 136
  88.03192 72.0 72
  89.03691 93.0 93
  91.02551 76.0 76
  93.03461 76.0 76
  94.04166 102.0 102
  105.02739 85.0 85
  105.03468 449.0 449
  105.04154 195.0 195
  106.03649 85.0 85
  106.04436 76.0 76
  106.0492 85.0 85
  107.03871 85.0 85
  107.0459 136.0 136
  107.05466 93.0 93
  108.01805 89.0 89
  116.02327 220.0 220
  117.03971 186.0 186
  119.01106 123.0 123
  120.01305 76.0 76
  121.02058 76.0 76
  121.0334 85.0 85
  123.032 85.0 85
  123.04588 208.0 208
  132.01392 114.0 114
  133.022 216.0 216
  133.03235 322.0 322
  150.03302 114.0 114
  162.03261 110.0 110
  223.05569 364.0 364
  223.06744 169.0 169
//